Final Magnetic Moment0.001 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-0.427 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiAl2 |
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*
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 0.034 | 267.6 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 0.041 | 151.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.049 | 377.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 0.051 | 63.0 |
C (mp-48) | <1 1 0> | <0 1 1> | 0.054 | 100.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 0.054 | 220.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 0.069 | 251.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 0.086 | 151.0 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 0.087 | 299.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 0.089 | 299.1 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.107 | 141.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.107 | 68.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 1 0> | 0.108 | 157.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 0.111 | 63.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.113 | 78.7 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.128 | 272.9 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 0.128 | 157.4 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 0.137 | 63.0 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 0.140 | 157.4 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 0.143 | 330.6 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 0.155 | 272.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.167 | 283.4 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.181 | 204.7 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.181 | 204.7 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.185 | 239.0 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.193 | 283.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 0.200 | 283.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.209 | 267.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 0.209 | 47.2 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 1> | 0.210 | 251.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.211 | 97.4 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 0.213 | 299.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 0.215 | 204.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 0.215 | 204.7 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 0.219 | 314.8 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.223 | 173.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.223 | 173.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.226 | 136.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.229 | 204.6 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.233 | 78.7 |
Si (mp-149) | <1 1 1> | <0 1 0> | 0.237 | 157.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.241 | 173.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 0.245 | 157.4 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.258 | 63.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.269 | 68.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.273 | 97.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.274 | 377.8 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 0.275 | 283.4 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.275 | 283.4 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.283 | 78.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
189 | 62 | 70 | 0 | 0 | 0 |
62 | 209 | 56 | 0 | 0 | 0 |
70 | 56 | 201 | 0 | 0 | 0 |
0 | 0 | 0 | 80 | 0 | 0 |
0 | 0 | 0 | 0 | 96 | 0 |
0 | 0 | 0 | 0 | 0 | 98 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -1.4 | -1.9 | 0 | 0 | 0 |
-1.4 | 5.5 | -1 | 0 | 0 | 0 |
-1.9 | -1 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 12.5 | 0 | 0 |
0 | 0 | 0 | 0 | 10.4 | 0 |
0 | 0 | 0 | 0 | 0 | 10.2 |
Shear Modulus GV82 GPa |
Bulk Modulus KV108 GPa |
Shear Modulus GR80 GPa |
Bulk Modulus KR108 GPa |
Shear Modulus GVRH81 GPa |
Bulk Modulus KVRH108 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMg6Mo (mp-1021305) | 0.1482 | 0.180 | 3 |
NaMg6Nb (mp-1017347) | 0.2102 | 0.196 | 3 |
CaHfMg6 (mp-1023227) | 0.2378 | 0.118 | 3 |
NaMg6Nb (mp-1017400) | 0.1980 | 0.196 | 3 |
NaHfMg6 (mp-1098253) | 0.2368 | 0.152 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4609 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4459 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3784 | 0.193 | 4 |
LiGe (mp-8490) | 0.2291 | 0.006 | 2 |
TiAl2 (mp-567705) | 0.1182 | 0.000 | 2 |
Al5Mo (mp-569049) | 0.2461 | 0.037 | 2 |
ZrIn2 (mp-20800) | 0.2502 | 0.000 | 2 |
NbRh (mp-567345) | 0.2535 | 0.016 | 2 |
Hg (mp-975272) | 0.4436 | 0.001 | 1 |
Tl (mp-972351) | 0.3966 | 0.000 | 1 |
Hg (mp-569360) | 0.3816 | 0.001 | 1 |
Eu (mp-1057315) | 0.4340 | 0.000 | 1 |
Pr (mp-1009594) | 0.4445 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al |
Final Energy/Atom-5.5560 eV |
Corrected Energy-33.3359 eV
-33.3359 eV = -33.3359 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)