Final Magnetic Moment0.029 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-0.489 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density10.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2Os + Os |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.001 | 88.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.001 | 88.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.004 | 88.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.009 | 78.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.014 | 205.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.019 | 127.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.038 | 156.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.041 | 48.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.043 | 195.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.044 | 244.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.048 | 107.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.055 | 127.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.057 | 176.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.062 | 156.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.070 | 244.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 0.073 | 319.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.079 | 39.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.092 | 39.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.094 | 127.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.097 | 254.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.111 | 223.1 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.116 | 244.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.124 | 205.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.133 | 254.4 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.135 | 303.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.147 | 39.1 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.148 | 137.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.149 | 68.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.154 | 88.1 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.162 | 137.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.164 | 29.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.175 | 156.6 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.188 | 303.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.198 | 185.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.201 | 39.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.201 | 156.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.213 | 205.5 |
Fe2O3 (mp-24972) | <1 1 1> | <1 1 0> | 0.221 | 126.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.227 | 185.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.232 | 195.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.241 | 156.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.242 | 283.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.249 | 244.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.254 | 97.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.262 | 91.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.265 | 312.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.297 | 303.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.298 | 117.4 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.306 | 274.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.308 | 97.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
344 | 142 | 131 | 0 | 0 | 0 |
142 | 344 | 131 | 0 | 0 | 0 |
131 | 131 | 336 | 0 | 0 | 0 |
0 | 0 | 0 | 113 | 0 | 0 |
0 | 0 | 0 | 0 | 113 | 0 |
0 | 0 | 0 | 0 | 0 | 137 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -1.2 | -1 | 0 | 0 | 0 |
-1.2 | 3.8 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 8.8 | 0 | 0 |
0 | 0 | 0 | 0 | 8.8 | 0 |
0 | 0 | 0 | 0 | 0 | 7.3 |
Shear Modulus GV114 GPa |
Bulk Modulus KV204 GPa |
Shear Modulus GR113 GPa |
Bulk Modulus KR204 GPa |
Shear Modulus GVRH114 GPa |
Bulk Modulus KVRH204 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeAs (mp-1008927) | 0.4242 | 0.296 | 3 |
LiFeP (mp-1008925) | 0.7045 | 0.314 | 3 |
TiAu (mp-998972) | 0.3560 | 0.000 | 2 |
Ti2Cu3 (mp-30599) | 0.3398 | 0.046 | 2 |
Al3Ru2 (mp-1070580) | 0.1888 | 0.000 | 2 |
U2Mo (mp-30789) | 0.3208 | 0.069 | 2 |
Ti2Cu3 (mp-990243) | 0.3433 | 0.046 | 2 |
Cu (mp-1010136) | 0.6014 | 0.036 | 1 |
Mg (mp-1056351) | 0.5705 | 0.029 | 1 |
Ca (mp-166) | 0.5921 | 0.021 | 1 |
Ca (mp-1078638) | 0.5995 | 0.019 | 1 |
Sc (mp-1064244) | 0.4934 | 0.112 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Os_pv |
Final Energy/Atom-7.2269 eV |
Corrected Energy-36.1346 eV
-36.1346 eV = -36.1346 eV (uncorrected energy)
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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)