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-0.535 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. |
Density14.53 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.011 | 131.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.013 | 172.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.027 | 157.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.027 | 157.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.027 | 157.5 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.036 | 226.8 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.037 | 151.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.045 | 157.5 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 0.050 | 246.2 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.057 | 226.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 0.076 | 131.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.087 | 157.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.090 | 176.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.103 | 191.2 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.113 | 280.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.116 | 275.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.121 | 76.5 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.125 | 131.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.125 | 131.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.126 | 175.1 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 0> | 0.135 | 180.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 0.147 | 213.3 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 0.169 | 213.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.177 | 57.4 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.180 | 229.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.186 | 175.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.190 | 114.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 0.196 | 213.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.197 | 197.0 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.202 | 229.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.204 | 151.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.219 | 191.2 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.219 | 65.7 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.220 | 147.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.239 | 191.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.240 | 114.7 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 0.253 | 180.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.254 | 196.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 0.277 | 114.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.287 | 157.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 0.288 | 128.0 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 0.292 | 246.2 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 0.294 | 279.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.305 | 157.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.307 | 131.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 0.330 | 126.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 0.331 | 311.9 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.334 | 328.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.340 | 295.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.347 | 118.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
413 | 242 | 175 | 0 | 0 | 0 |
242 | 411 | 167 | 0 | 0 | 0 |
175 | 167 | 465 | 0 | 0 | 0 |
0 | 0 | 0 | 164 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 111 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.9 | -2 | -0.8 | 0 | 0 | 0 |
-2 | 3.9 | -0.6 | 0 | 0 | 0 |
-0.8 | -0.6 | 2.7 | 0 | 0 | 0 |
0 | 0 | 0 | 6.1 | 0 | 0 |
0 | 0 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Shear Modulus GV120 GPa |
Bulk Modulus KV273 GPa |
Shear Modulus GR112 GPa |
Bulk Modulus KR273 GPa |
Shear Modulus GVRH116 GPa |
Bulk Modulus KVRH273 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VRh (mp-971751) | 0.1602 | 0.000 | 2 |
MgSi (mp-1073737) | 0.6068 | 0.234 | 2 |
MgSi (mp-1073739) | 0.6229 | 0.239 | 2 |
La2Mg (mp-1094190) | 0.6372 | 0.057 | 2 |
CaMg (mp-1039350) | 0.6004 | 0.025 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ir |
Final Energy/Atom-9.4959 eV |
Corrected Energy-37.9834 eV
-37.9834 eV = -37.9834 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)