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-0.282 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Al2 + Al4Tc + AlTc2 |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 296.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 333.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 185.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 148.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 64.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 321.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 333.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 333.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 64.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 192.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 259.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 262.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 111.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 185.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 296.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 262.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 314.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 259.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 222.6 |
BN (mp-984) | <1 1 0> | <1 1 1> | 64.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 262.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 185.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 222.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 192.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 185.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 209.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 185.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 185.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 257.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 333.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 185.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 52.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 185.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 111.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 157.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 259.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
171 | 113 | 113 | 0 | 0 | 0 |
113 | 171 | 113 | 0 | 0 | 0 |
113 | 113 | 171 | 0 | 0 | 0 |
0 | 0 | 0 | 104 | 0 | 0 |
0 | 0 | 0 | 0 | 104 | 0 |
0 | 0 | 0 | 0 | 0 | 104 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.3 | -4.9 | -4.9 | 0 | 0 | 0 |
-4.9 | 12.3 | -4.9 | 0 | 0 | 0 |
-4.9 | -4.9 | 12.3 | 0 | 0 | 0 |
0 | 0 | 0 | 9.6 | 0 | 0 |
0 | 0 | 0 | 0 | 9.6 | 0 |
0 | 0 | 0 | 0 | 0 | 9.6 |
Shear Modulus GV74 GPa |
Bulk Modulus KV132 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy2.21 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sc2TcHg (mp-862375) | 0.0000 | 0.061 | 3 |
NaPmAu2 (mp-862942) | 0.0000 | 0.000 | 3 |
LuPaOs2 (mp-865608) | 0.0000 | 0.000 | 3 |
LiTm2Co (mp-867136) | 0.0000 | 0.009 | 3 |
Sm2NiIr (mp-867852) | 0.0000 | 0.060 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
SbPd3 (mp-973402) | 0.0000 | 0.057 | 2 |
Si3H (mp-978497) | 0.0000 | 0.615 | 2 |
Na3Co (mp-1006112) | 0.0000 | 0.661 | 2 |
Yb3U (mp-1005850) | 0.0000 | 0.627 | 2 |
YbCd3 (mp-865366) | 0.0000 | 0.001 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Tc_pv |
Final Energy/Atom-5.2220 eV |
Corrected Energy-20.8881 eV
-20.8881 eV = -20.8881 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)