Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.391 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. |
Density0.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.518 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.000 | 34.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.000 | 68.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 68.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.000 | 293.3 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.000 | 224.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.001 | 68.6 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.001 | 220.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.001 | 168.3 |
SiC (mp-11714) | <1 0 0> | <1 1 1> | 0.001 | 220.0 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.002 | 168.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.002 | 103.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.002 | 146.6 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.002 | 103.0 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 0.002 | 291.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 0.003 | 112.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.003 | 205.9 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.003 | 280.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.004 | 240.2 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.004 | 226.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.004 | 240.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.004 | 162.0 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 0.005 | 162.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.005 | 280.5 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 0.005 | 236.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.005 | 274.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.005 | 274.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.006 | 68.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 0.006 | 226.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.007 | 162.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.007 | 291.7 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.007 | 236.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 0.008 | 236.0 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 0.008 | 236.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.008 | 240.2 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.008 | 137.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.009 | 308.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.009 | 205.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.009 | 274.5 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.010 | 274.5 |
SiC (mp-8062) | <1 1 1> | <0 1 1> | 0.010 | 330.4 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.011 | 356.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.011 | 293.3 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.011 | 194.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.012 | 240.2 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.012 | 194.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.012 | 226.9 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.013 | 240.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 0.013 | 259.3 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.014 | 194.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.014 | 137.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
29 | 10 | 10 | 0 | 0 | 0 |
10 | 25 | 11 | 0 | 0 | 0 |
10 | 11 | 28 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
41.8 | -11.8 | -11 | 0 | 0 | 0 |
-11.8 | 51.6 | -16 | 0 | 0 | 0 |
-11 | -16 | 46.6 | 0 | 0 | 0 |
0 | 0 | 0 | 145.4 | 0 | 0 |
0 | 0 | 0 | 0 | 164.2 | 0 |
0 | 0 | 0 | 0 | 0 | 152.4 |
Shear Modulus GV7 GPa |
Bulk Modulus KV16 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR16 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH16 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.30 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.06440 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.25305 | 0.00000 | 0.00000 |
-0.09291 | -0.11471 | -0.27257 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.27257 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points18 |
U Values-- |
PseudopotentialsVASP PAW: H O |
Final Energy/Atom-4.9617 eV |
Corrected Energy-62.3500 eV
-62.3500 eV = -59.5408 eV (uncorrected energy) - 2.8092 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)