Final Magnetic Moment0.008 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-0.819 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. |
Density5.43 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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.067 | 154.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.077 | 254.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.081 | 39.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.103 | 154.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.105 | 154.2 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.108 | 263.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.116 | 172.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.135 | 299.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.151 | 127.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.159 | 90.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.172 | 254.0 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 0.177 | 315.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.186 | 136.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.190 | 169.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.196 | 90.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.198 | 226.8 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.201 | 354.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 0.205 | 118.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.208 | 54.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.214 | 136.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.221 | 354.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.221 | 317.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.228 | 81.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.231 | 81.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.239 | 154.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.240 | 172.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.243 | 36.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.244 | 263.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.245 | 81.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.249 | 217.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.252 | 226.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.257 | 154.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.264 | 308.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.266 | 90.7 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.273 | 281.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 0.276 | 197.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.281 | 154.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.283 | 117.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.290 | 154.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.302 | 208.6 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 0.305 | 197.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.309 | 45.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.336 | 281.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 0.338 | 283.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.339 | 154.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.340 | 172.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 0.359 | 323.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.365 | 217.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.367 | 136.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.369 | 263.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
484 | 138 | 145 | 0 | 0 | 0 |
138 | 637 | 100 | 0 | 0 | 0 |
145 | 100 | 626 | 0 | 0 | 0 |
0 | 0 | 0 | 231 | 0 | 0 |
0 | 0 | 0 | 0 | 262 | 0 |
0 | 0 | 0 | 0 | 0 | 223 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.3 | -0.4 | -0.5 | 0 | 0 | 0 |
-0.4 | 1.7 | -0.2 | 0 | 0 | 0 |
-0.5 | -0.2 | 1.7 | 0 | 0 | 0 |
0 | 0 | 0 | 4.3 | 0 | 0 |
0 | 0 | 0 | 0 | 3.8 | 0 |
0 | 0 | 0 | 0 | 0 | 4.5 |
Shear Modulus GV234 GPa |
Bulk Modulus KV279 GPa |
Shear Modulus GR230 GPa |
Bulk Modulus KR277 GPa |
Shear Modulus GVRH232 GPa |
Bulk Modulus KVRH278 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca3(AlSi)2 (mp-9577) | 0.6976 | 0.027 | 3 |
Sr3(AlSn)2 (mp-7376) | 0.7472 | 0.005 | 3 |
Ta(MnB2)2 (mp-1077930) | 0.6340 | 0.000 | 3 |
Mn2B4W (mp-1077988) | 0.6744 | 0.017 | 3 |
Mn2B4Mo (mp-1078108) | 0.6532 | 0.008 | 3 |
Cr3B4 (mp-889) | 0.2129 | 0.016 | 2 |
Ta5B6 (mp-28629) | 0.2395 | 0.004 | 2 |
Ta3B4 (mp-10142) | 0.1765 | 0.000 | 2 |
Nb3B4 (mp-10255) | 0.1957 | 0.000 | 2 |
V2B3 (mp-9208) | 0.2544 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv B |
Final Energy/Atom-8.5287 eV |
Corrected Energy-59.7006 eV
-59.7006 eV = -59.7006 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)