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-0.381 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. |
Density5.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.107 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.000 | 355.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.000 | 39.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.001 | 158.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.004 | 301.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.004 | 197.5 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.005 | 113.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.011 | 316.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.014 | 301.0 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.016 | 197.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.016 | 276.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.017 | 316.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.019 | 113.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.023 | 355.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.024 | 158.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.026 | 150.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.028 | 355.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.029 | 316.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.029 | 355.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.032 | 316.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.034 | 316.0 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.035 | 255.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.036 | 316.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.037 | 355.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.040 | 276.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.045 | 158.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.049 | 316.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.053 | 79.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.055 | 255.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.056 | 75.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.058 | 197.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.058 | 158.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.068 | 316.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 0.070 | 197.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.071 | 316.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.077 | 301.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.084 | 197.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.085 | 255.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.087 | 276.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.095 | 316.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.100 | 39.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.101 | 355.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.105 | 170.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.107 | 158.0 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.108 | 255.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.112 | 197.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.112 | 316.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.112 | 301.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.119 | 276.5 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.123 | 301.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.125 | 118.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
40 | 16 | 21 | 0 | 0 | -0 |
16 | 40 | 21 | 0 | 0 | 0 |
21 | 21 | 41 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
-0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
35.8 | -6.4 | -15.1 | 0 | 0 | 0.2 |
-6.4 | 35.8 | -15.1 | 0 | 0 | -0.2 |
-15.1 | -15.1 | 40.3 | 0 | 0 | 0 |
0 | 0 | 0 | 45.5 | 0 | 0 |
0 | 0 | 0 | 0 | 45.5 | 0 |
0.2 | -0.2 | 0 | 0 | 0 | 51.3 |
Shear Modulus GV17 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.25 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.10691 | -0.04421 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.04421 | 0.10691 | 0.00000 |
-0.00180 | 0.00180 | 0.00000 | 0.00000 | 0.00000 | 0.08781 |
Piezoelectric Modulus ‖eij‖max0.11569 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.59 | 0.00 | 0.00 |
-0.00 | 9.59 | 0.00 |
0.00 | 0.00 | 9.04 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.12 | 0.00 | 0.00 |
-0.00 | 14.12 | 0.00 |
0.00 | 0.00 | 12.54 |
Polycrystalline dielectric constant
εpoly∞
9.41
|
Polycrystalline dielectric constant
εpoly
13.59
|
Refractive Index n3.07 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2CdTe4 (mp-7909) | 0.0358 | 0.000 | 3 |
Cd(GaSe2)2 (mp-3772) | 0.0692 | 0.000 | 3 |
Ga2HgTe4 (mp-16337) | 0.0577 | 0.000 | 3 |
Ga2HgSe4 (mp-4730) | 0.0773 | 0.000 | 3 |
Cd(GaTe2)2 (mp-13949) | 0.0476 | 0.000 | 3 |
CaZnSO (mp-7204) | 0.5032 | 0.011 | 4 |
Li2Ga2GeS6 (mp-554782) | 0.5817 | 0.036 | 4 |
ZnAgPS4 (mp-558807) | 0.3808 | 0.000 | 4 |
LiZnPS4 (mp-11175) | 0.5741 | 0.000 | 4 |
ZnCu4(SnSe4)2 (mvc-14983) | 0.5599 | 0.035 | 4 |
SiAs2 (mp-978553) | 0.5486 | 0.000 | 2 |
GaTe (mp-542812) | 0.5489 | 0.000 | 2 |
C3N4 (mp-571653) | 0.4306 | 0.489 | 2 |
As4C3 (mp-568505) | 0.3875 | 0.867 | 2 |
Si3As4 (mp-570744) | 0.5354 | 0.072 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Hg Te |
Final Energy/Atom-3.2907 eV |
Corrected Energy-23.0350 eV
-23.0350 eV = -23.0350 eV (uncorrected energy)
|
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)