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-1.261 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.344 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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.
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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] |
---|---|---|---|---|
BN (mp-984) | <0 0 1> | <0 1 0> | 0.001 | 175.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 0.002 | 161.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.002 | 167.6 |
ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 0.003 | 161.6 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 0.007 | 242.4 |
C (mp-66) | <1 1 0> | <0 1 1> | 0.007 | 161.6 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 0.009 | 80.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.010 | 335.3 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.017 | 180.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.019 | 279.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.030 | 171.5 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 0.031 | 161.6 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 0.034 | 233.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.036 | 279.4 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 0.040 | 291.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.040 | 223.5 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 0.041 | 161.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.042 | 279.4 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.043 | 175.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.043 | 111.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.046 | 111.8 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.047 | 175.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.048 | 171.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.049 | 335.3 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.050 | 175.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.052 | 279.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.053 | 335.3 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.054 | 175.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.054 | 167.6 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 0.055 | 161.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.055 | 279.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.056 | 279.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.056 | 175.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.059 | 279.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.059 | 279.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.064 | 167.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 0.065 | 242.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.066 | 167.6 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.068 | 223.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.071 | 111.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.072 | 167.6 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.077 | 291.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.083 | 167.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.083 | 279.4 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.084 | 175.1 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 0.088 | 233.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.091 | 335.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.092 | 116.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.097 | 167.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 0.104 | 161.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
24 | 8 | 5 | 0 | 0 | 0 |
8 | 24 | 11 | 0 | 0 | 0 |
5 | 11 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
45.9 | -13.6 | -1.9 | 0 | 0 | 0 |
-13.6 | 54.7 | -18.3 | 0 | 0 | 0 |
-1.9 | -18.3 | 40.2 | 0 | 0 | 0 |
0 | 0 | 0 | 160.9 | 0 | 0 |
0 | 0 | 0 | 0 | 141.3 | 0 |
0 | 0 | 0 | 0 | 0 | 124 |
Shear Modulus GV8 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.26 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv Br |
Final Energy/Atom-3.1329 eV |
Corrected Energy-75.1889 eV
-75.1889 eV = -75.1889 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)