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-0.163 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. |
Density6.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.252 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 0.003 | 342.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.003 | 244.8 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.003 | 244.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.003 | 244.8 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 0.006 | 129.0 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 0.006 | 342.7 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 0.006 | 342.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.006 | 342.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.007 | 244.8 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.008 | 244.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.009 | 244.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 0.010 | 161.9 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.010 | 244.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.012 | 322.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 0.012 | 342.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.013 | 193.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.013 | 244.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.014 | 195.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 0.014 | 244.8 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 0.014 | 342.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.014 | 322.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.015 | 257.9 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.015 | 293.8 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.016 | 195.8 |
ZnO (mp-2133) | <1 1 0> | <0 1 1> | 0.016 | 242.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.016 | 129.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.016 | 112.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 0.016 | 342.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 0.017 | 161.9 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.018 | 244.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 0.018 | 146.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 0.019 | 161.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 -1> | 0.020 | 161.9 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.020 | 244.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 0.020 | 242.9 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 0.020 | 242.9 |
C (mp-66) | <1 1 0> | <1 0 -1> | 0.020 | 161.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.021 | 322.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.021 | 244.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.021 | 322.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 0.021 | 342.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.021 | 100.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 0.021 | 81.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.022 | 112.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 0.023 | 146.9 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 0.023 | 81.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 0.024 | 342.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.025 | 193.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 0.025 | 81.0 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 0.025 | 81.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
6 | 1 | 1 | 0 | -2 | 0 |
1 | 5 | 2 | 0 | -0 | 0 |
1 | 2 | 29 | 0 | -2 | 0 |
0 | 0 | 0 | 7 | 0 | -0 |
-2 | -0 | -2 | 0 | 2 | 0 |
0 | 0 | 0 | -0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
252.7 | -45.6 | 14.9 | 0 | 249.5 | 0 |
-45.6 | 202.1 | -17 | 0 | -17.2 | 0 |
14.9 | -17 | 38.8 | 0 | 56.5 | 0 |
0 | 0 | 0 | 139.3 | 0 | 6 |
249.5 | -17.2 | 56.5 | 0 | 912 | 0 |
0 | 0 | 0 | 6 | 0 | 265.2 |
Shear Modulus GV5 GPa |
Bulk Modulus KV5 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy6.23 |
Poisson's Ratio0.15 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.28 | 0.00 | 0.22 |
0.00 | 8.47 | 0.00 |
0.22 | 0.00 | 5.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.67 | 0.00 | -0.14 |
0.00 | 9.85 | 0.00 |
-0.14 | 0.00 | 6.09 |
Polycrystalline dielectric constant
εpoly∞
7.48
|
Polycrystalline dielectric constant
εpoly
8.20
|
Refractive Index n2.74 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt I |
Final Energy/Atom-3.2028 eV |
Corrected Energy-38.4340 eV
-38.4340 eV = -38.4340 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)