Final Magnetic Moment0.984 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.320 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.106 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. |
Density11.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiAu |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.001 | 268.8 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.002 | 268.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.002 | 167.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.005 | 43.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.006 | 60.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.006 | 74.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.011 | 225.8 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.013 | 334.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.016 | 225.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.016 | 45.6 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.017 | 55.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.019 | 167.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.020 | 118.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.023 | 75.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.031 | 86.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.031 | 225.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.031 | 21.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.040 | 167.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.048 | 45.6 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.052 | 150.5 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.055 | 260.7 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 0.058 | 298.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.060 | 258.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.062 | 96.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.084 | 247.3 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.087 | 243.3 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.094 | 212.9 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.096 | 204.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.103 | 86.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.108 | 212.9 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.112 | 106.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.113 | 45.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.113 | 53.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.114 | 225.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.121 | 258.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.135 | 288.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.136 | 53.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.142 | 76.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.145 | 107.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.149 | 258.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.150 | 139.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.151 | 45.6 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.152 | 258.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.153 | 60.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.162 | 161.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.176 | 161.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.181 | 136.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.182 | 268.8 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.182 | 236.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.183 | 161.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
159 | 126 | 126 | 0 | 0 | 0 |
126 | 159 | 126 | 0 | 0 | 0 |
126 | 126 | 159 | 0 | 0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 67 | 0 |
0 | 0 | 0 | 0 | 0 | 67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.9 | -9.2 | -9.2 | 0 | 0 | 0 |
-9.2 | 20.9 | -9.2 | 0 | 0 | 0 |
-9.2 | -9.2 | 20.9 | 0 | 0 | 0 |
0 | 0 | 0 | 14.9 | 0 | 0 |
0 | 0 | 0 | 0 | 14.9 | 0 |
0 | 0 | 0 | 0 | 0 | 14.9 |
Shear Modulus GV47 GPa |
Bulk Modulus KV137 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR137 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH137 GPa |
Elastic Anisotropy2.74 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.057 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.011 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.209 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Au |
Final Energy/Atom-5.9044 eV |
Corrected Energy-11.8089 eV
-11.8089 eV = -11.8089 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)