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-0.513 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. |
Density7.71 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.008 | 298.2 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.010 | 298.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.024 | 298.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.029 | 341.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.037 | 259.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.038 | 243.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.060 | 259.0 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.068 | 298.2 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.069 | 298.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.074 | 243.7 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.079 | 178.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.091 | 356.1 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.095 | 238.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.096 | 259.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.097 | 341.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.105 | 341.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.113 | 291.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.125 | 146.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.134 | 291.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.138 | 265.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.158 | 356.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.166 | 243.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.181 | 226.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.185 | 356.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.186 | 259.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.200 | 259.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.200 | 298.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.200 | 323.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.201 | 259.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.201 | 291.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.206 | 146.2 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.211 | 341.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 0.219 | 141.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.240 | 243.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.240 | 195.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.241 | 259.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.242 | 291.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.247 | 243.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.251 | 243.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.252 | 195.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.252 | 291.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.273 | 195.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 0.276 | 141.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.294 | 356.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.297 | 195.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.313 | 259.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.314 | 298.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.321 | 161.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.337 | 243.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.355 | 48.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
190 | 75 | 88 | 0 | -3 | 0 |
75 | 223 | 81 | 0 | -1 | 0 |
88 | 81 | 202 | 0 | -1 | 0 |
0 | 0 | 0 | 63 | 0 | -4 |
-3 | -1 | -1 | 0 | 42 | 0 |
0 | 0 | 0 | -4 | 0 | 64 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7 | -1.5 | -2.5 | 0 | 0.4 | 0 |
-1.5 | 5.5 | -1.6 | 0 | -0.1 | 0 |
-2.5 | -1.6 | 6.6 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 1.1 |
0.4 | -0.1 | 0 | 0 | 24.1 | 0 |
0 | 0 | 0 | 1.1 | 0 | 15.7 |
Shear Modulus GV58 GPa |
Bulk Modulus KV123 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR122 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH122 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrVP (mp-22302) | 0.6702 | 0.000 | 3 |
RbMg6Mo (mp-1100163) | 0.6800 | 0.523 | 3 |
Hf8FeTe6 (mp-623814) | 0.6505 | 0.000 | 3 |
Hf8MnTe6 (mp-616615) | 0.6461 | 0.004 | 3 |
HfVP (mp-1095442) | 0.6877 | 0.000 | 3 |
Hf2Te (mp-567584) | 0.4420 | 0.002 | 2 |
MgSi (mp-1073722) | 0.6142 | 0.158 | 2 |
TaSb2 (mp-11697) | 0.5674 | 0.000 | 2 |
NbSb2 (mp-1969) | 0.5986 | 0.000 | 2 |
Fe7Se3 (mp-952967) | 0.5485 | 0.563 | 2 |
Rb (mp-640416) | 0.7176 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Se |
Final Energy/Atom-8.4120 eV |
Corrected Energy-100.9445 eV
-100.9445 eV = -100.9445 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)