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 / Atom1.476 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.645 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. |
Density10.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe3B + In + ReB2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 74.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 304.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 304.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 121.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 258.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 172.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 182.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 223.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 344.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 182.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 243.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 121.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 215.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 43.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 172.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 215.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 182.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 301.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 304.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 243.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 60.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 74.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 182.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 344.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 182.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 243.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 243.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 182.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 223.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 215.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 86.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 74.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 298.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 301.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 215.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 344.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 60.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 215.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 215.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 344.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 215.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 223.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 215.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 43.1 |
BN (mp-984) | <1 0 1> | <1 1 1> | 223.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 182.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 74.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 243.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
172 | 264 | 264 | 0 | 0 | 0 |
264 | 172 | 264 | 0 | 0 | 0 |
264 | 264 | 172 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-6.7 | 4.1 | 4.1 | 0 | 0 | 0 |
4.1 | -6.7 | 4.1 | 0 | 0 | 0 |
4.1 | 4.1 | -6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV28 GPa |
Bulk Modulus KV233 GPa |
Shear Modulus GR-1154 GPa |
Bulk Modulus KR233 GPa |
Shear Modulus GVRH-563 GPa |
Bulk Modulus KVRH233 GPa |
Elastic Anisotropy-5.12 |
Poisson's Ratio6.67 |
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 | 0.294 | 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: In_d Re_pv B |
Final Energy/Atom-4.6812 eV |
Corrected Energy-18.7250 eV
-18.7250 eV = -18.7250 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)