Final Magnetic Moment0.002 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 / Atom0.894 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.044 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. |
Density16.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe + Au + ReSe2 |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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) | <1 0 1> | <1 1 0> | 291.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 206.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 288.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 175.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 175.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 214.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 58.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 71.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 288.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 206.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 285.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 58.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 71.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 175.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 330.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 330.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 165.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 82.5 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 233.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 82.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 175.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 288.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 206.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 206.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 233.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 330.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 41.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 58.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 71.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 291.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 285.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 285.9 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 285.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 214.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 206.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 123.8 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 116.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 71.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 288.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 71.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 233.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 175.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 82.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 165.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 175.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 233.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
208 | 207 | 207 | 0 | 0 | 0 |
207 | 208 | 207 | 0 | 0 | 0 |
207 | 207 | 208 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
761.7 | -380 | -380 | 0 | 0 | 0 |
-380 | 761.7 | -380 | 0 | 0 | 0 |
-380 | -380 | 761.7 | 0 | 0 | 0 |
0 | 0 | 0 | 60.5 | 0 | 0 |
0 | 0 | 0 | 0 | 60.5 | 0 |
0 | 0 | 0 | 0 | 0 | 60.5 |
Shear Modulus GV10 GPa |
Bulk Modulus KV207 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR207 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH207 GPa |
Elastic Anisotropy42.90 |
Poisson's Ratio0.49 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyYTl2 (mp-979434) | 0.0000 | 0.000 | 3 |
Ta2CdBi (mp-631451) | 0.0000 | 0.775 | 3 |
TeOsCl2 (mp-631398) | 0.0000 | 1.150 | 3 |
SiTe2Os (mp-631362) | 0.0000 | 0.998 | 3 |
Dy2RuRh (mp-865222) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
Sr3Yb (mp-981378) | 0.0000 | 0.033 | 2 |
Rb3V (mp-974743) | 0.0000 | 0.925 | 2 |
Mg3Sb (mp-1094520) | 0.0000 | 0.197 | 2 |
K3Re (mp-1066388) | 0.0000 | 1.503 | 2 |
Mg3Cd (mp-1038832) | 0.0000 | 0.056 | 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: Re_pv Au Se |
Final Energy/Atom-7.0209 eV |
Corrected Energy-28.0837 eV
-28.0837 eV = -28.0837 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)