Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.463 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.000 | 57.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.000 | 25.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.001 | 197.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.002 | 76.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.004 | 57.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.004 | 120.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.005 | 76.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.005 | 159.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.006 | 71.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.006 | 124.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.007 | 25.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.009 | 190.9 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.013 | 57.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.016 | 186.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.019 | 119.3 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.021 | 159.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.025 | 165.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.027 | 197.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.030 | 186.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.030 | 143.2 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.036 | 148.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.036 | 120.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.037 | 197.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.043 | 165.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.044 | 76.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 1> | 0.045 | 194.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.053 | 159.0 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.057 | 43.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.062 | 165.4 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.070 | 186.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.080 | 254.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.086 | 222.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.100 | 152.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.104 | 95.5 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 0.107 | 216.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.109 | 259.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.110 | 94.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.110 | 165.4 |
Fe2O3 (mp-24972) | <1 1 1> | <1 1 0> | 0.112 | 124.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.117 | 250.6 |
GaTe (mp-542812) | <0 1 0> | <1 0 0> | 0.121 | 190.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.127 | 267.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.127 | 250.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.130 | 131.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.131 | 44.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.131 | 273.6 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 0.132 | 54.1 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 0.140 | 86.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.144 | 155.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 0.145 | 216.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
430 | 113 | 80 | 0 | 0 | 0 |
113 | 430 | 80 | 0 | 0 | 0 |
80 | 80 | 467 | 0 | 0 | 0 |
0 | 0 | 0 | 138 | 0 | 0 |
0 | 0 | 0 | 0 | 138 | 0 |
0 | 0 | 0 | 0 | 0 | 158 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.5 | -0.6 | -0.3 | 0 | 0 | 0 |
-0.6 | 2.5 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 2.3 | 0 | 0 | 0 |
0 | 0 | 0 | 7.2 | 0 | 0 |
0 | 0 | 0 | 0 | 7.2 | 0 |
0 | 0 | 0 | 0 | 0 | 6.3 |
Shear Modulus GV157 GPa |
Bulk Modulus KV208 GPa |
Shear Modulus GR155 GPa |
Bulk Modulus KR208 GPa |
Shear Modulus GVRH156 GPa |
Bulk Modulus KVRH208 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.20 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00228 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00228 | 0.00000 | 0.00000 |
-0.11459 | -0.11459 | 0.19632 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.25456 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.08 | -0.00 | 0.00 |
-0.00 | 3.08 | 0.00 |
0.00 | 0.00 | 3.15 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.06 | -0.00 | -0.00 |
-0.00 | 7.06 | -0.00 |
-0.00 | -0.00 | 7.93 |
Polycrystalline dielectric constant
εpoly∞
3.10
|
Polycrystalline dielectric constant
εpoly
7.35
|
Refractive Index n1.76 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -7.105 | 7.016 | 11.565 | 4.157 | |||
pack_evans_james | -7.105 | 7.016 | 1.283 | 2.722 | |||
vinet | -7.105 | 7.014 | 11.698 | 4.141 | |||
tait | -7.105 | 7.012 | 1.298 | 4.834 | |||
birch_euler | -7.105 | 7.015 | 1.451 | -0.265 | |||
pourier_tarantola | -7.105 | 7.014 | 0.218 | 1.753 | |||
birch_lagrange | -7.109 | 7.015 | 0.798 | 5.541 | |||
murnaghan | -7.104 | 7.021 | 1.258 | 2.625 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0541 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.0990 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.1016 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0495 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1262 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.2734 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.3063 | 0.069 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1852 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2660 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.2946 | 0.025 | 4 |
MgSe (mp-1018040) | 0.0089 | 0.042 | 2 |
YbF (mp-981262) | 0.0303 | 0.344 | 2 |
MnSe (mp-999540) | 0.0285 | 0.000 | 2 |
GaN (mp-804) | 0.0289 | 0.000 | 2 |
CdS (mp-672) | 0.0275 | 0.000 | 2 |
Ge (mp-1007760) | 0.0773 | 0.121 | 1 |
Si (mp-165) | 0.0848 | 0.011 | 1 |
C (mp-611426) | 0.2596 | 0.146 | 1 |
C (mp-47) | 0.0911 | 0.162 | 1 |
Ge (mp-1091415) | 0.2683 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv O |
Final Energy/Atom-7.1030 eV |
Corrected Energy-29.8167 eV
-29.8167 eV = -28.4122 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)