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-0.295 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.003 | 216.8 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 0.005 | 156.6 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.005 | 216.8 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.006 | 304.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.007 | 216.8 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 0.008 | 261.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.010 | 195.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.012 | 144.5 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.021 | 304.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.022 | 216.8 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 0.025 | 216.8 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 0.027 | 195.2 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.030 | 144.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.030 | 144.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.035 | 216.8 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.039 | 160.3 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.039 | 195.2 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.040 | 351.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.044 | 304.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.045 | 216.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.045 | 289.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.048 | 117.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.051 | 346.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.052 | 216.8 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.053 | 351.4 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.053 | 117.1 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.054 | 242.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.056 | 216.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.057 | 138.7 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 0.060 | 261.1 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 1> | 0.060 | 261.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.062 | 346.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.068 | 312.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 0.069 | 261.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.070 | 182.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.073 | 104.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.074 | 242.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 0.079 | 156.2 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.080 | 156.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.080 | 104.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.085 | 277.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.086 | 78.1 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 0.088 | 52.2 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.089 | 182.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.092 | 304.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.094 | 60.8 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 0.100 | 261.1 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.101 | 312.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 0.102 | 261.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.102 | 312.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
61 | 30 | 27 | 0 | 0 | 0 |
30 | 77 | 58 | 0 | 0 | 0 |
27 | 58 | 82 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.2 | -5.8 | -2.6 | 0 | 0 | 0 |
-5.8 | 29 | -18.5 | 0 | 0 | 0 |
-2.6 | -18.5 | 26.1 | 0 | 0 | 0 |
0 | 0 | 0 | 53.8 | 0 | 0 |
0 | 0 | 0 | 0 | 77.4 | 0 |
0 | 0 | 0 | 0 | 0 | 72.4 |
Shear Modulus GV16 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR47 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScSiPt (mp-9225) | 0.1765 | 0.000 | 3 |
DySnPd (mp-30618) | 0.3074 | 0.000 | 3 |
ErGePt (mp-13579) | 0.3046 | 0.000 | 3 |
LuGePt (mp-13580) | 0.2687 | 0.000 | 3 |
ScGePt (mp-1095253) | 0.1855 | 0.000 | 3 |
RbHg2 (mp-9827) | 0.2350 | 0.000 | 2 |
YbAg2 (mp-568559) | 0.1611 | 0.000 | 2 |
KHg2 (mp-30717) | 0.1870 | 0.000 | 2 |
EuAu2 (mp-1071698) | 0.2491 | 0.000 | 2 |
EuAg2 (mp-1436) | 0.2331 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ag |
Final Energy/Atom-2.8519 eV |
Corrected Energy-17.1117 eV
-17.1117 eV = -17.1117 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)