Final Magnetic Moment0.007 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-2.450 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.202 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 102.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 317.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 205.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 226.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 276.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 317.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 226.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 276.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 136.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 226.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 276.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 226.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 142.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 226.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 317.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 136.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 226.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 45.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 163.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 226.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 226.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 45.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 184.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 142.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 226.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 45.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 276.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 226.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 181.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 45.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 271.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 142.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 226.6 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 136.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 226.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 181.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 276.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 136.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 276.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 271.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 276.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 205.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 317.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
108 | 39 | 42 | 0 | 0 | 0 |
39 | 145 | 16 | 0 | 0 | 0 |
42 | 16 | 31 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.7 | -2.7 | -26.9 | 0 | 0 | 0 |
-2.7 | 7.7 | -0.2 | 0 | 0 | 0 |
-26.9 | -0.2 | 69.1 | 0 | 0 | 0 |
0 | 0 | 0 | 124.4 | 0 | 0 |
0 | 0 | 0 | 0 | 23.9 | 0 |
0 | 0 | 0 | 0 | 0 | 31.4 |
Shear Modulus GV29 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy6.07 |
Poisson's Ratio0.27 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.21333 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.30341 | 0.00000 | 0.00000 |
-0.09054 | -0.17536 | -0.25735 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.32431 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.50 | -0.00 | 0.00 |
-0.00 | 2.55 | -0.00 |
0.00 | -0.00 | 2.38 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.25 | -0.00 | 0.00 |
-0.00 | 5.75 | -0.00 |
0.00 | -0.00 | 3.57 |
Polycrystalline dielectric constant
εpoly∞
2.48
|
Polycrystalline dielectric constant
εpoly
4.86
|
Refractive Index n1.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VAsO5 (mvc-5644) | 0.4684 | 0.124 | 3 |
P2S2O3 (mp-3667) | 0.4319 | 0.000 | 3 |
S3N2O5 (mp-29224) | 0.4959 | 0.187 | 3 |
B2S2O9 (mp-1019509) | 0.4653 | 0.000 | 3 |
ZnTe2O7 (mvc-7083) | 0.4954 | 0.247 | 3 |
ZnP2NO9 (mp-1006617) | 0.5175 | 0.607 | 4 |
P4S(NF)6 (mp-556050) | 0.6428 | 0.047 | 4 |
P6N6Cl10O (mp-680008) | 0.5459 | 0.012 | 4 |
CsBS3O11 (mp-1019717) | 0.5831 | 0.000 | 4 |
Cs2B2S3O13 (mp-1019604) | 0.5269 | 0.000 | 4 |
CrO3 (mp-776563) | 0.6638 | 0.101 | 2 |
SO3 (mp-561397) | 0.4629 | 0.003 | 2 |
P2O5 (mp-562613) | 0.4604 | 0.010 | 2 |
SeO3 (mp-27519) | 0.4981 | 0.018 | 2 |
SO3 (mp-2414) | 0.4798 | 0.000 | 2 |
KS2N(O2F)2 (mp-652068) | 0.6579 | 0.059 | 5 |
PS2N3(Cl2O)2 (mp-559089) | 0.6815 | 0.240 | 5 |
P3SN4Cl5O (mp-624218) | 0.5271 | 0.085 | 5 |
P2SN3Cl5O (mp-556186) | 0.6632 | 0.139 | 5 |
BS2N2OF7 (mp-556762) | 0.6819 | 0.227 | 5 |
LiC2S2N(O2F3)2 (mp-557395) | 0.5796 | 0.216 | 6 |
PS2N3Cl2(OF)2 (mp-558888) | 0.5382 | 0.278 | 6 |
VP2C4N3(ClF6)2 (mp-693133) | 0.7389 | 0.479 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P O |
Final Energy/Atom-7.0291 eV |
Corrected Energy-105.4297 eV
-105.4297 eV = -98.4068 eV (uncorrected energy) - 7.0229 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)