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 / Atom-0.902 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density12.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToErPd + ErAu |
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> | 298.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 249.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 211.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 249.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 281.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 211.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 258.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 199.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 86.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 211.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 199.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 281.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 249.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 258.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 281.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 86.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 86.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 199.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 211.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 249.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 348.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 281.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 199.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 149.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 49.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 249.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 348.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 211.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 149.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 348.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 348.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 70.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 86.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 258.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 249.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 281.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 258.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 211.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 199.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 348.6 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 281.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 348.6 |
C (mp-66) | <1 0 0> | <1 1 1> | 258.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 249.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 211.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 348.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 76 | 76 | 0 | 0 | 0 |
76 | 130 | 76 | 0 | 0 | 0 |
76 | 76 | 130 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.6 | -5 | -5 | 0 | 0 | 0 |
-5 | 13.6 | -5 | 0 | 0 | 0 |
-5 | -5 | 13.6 | 0 | 0 | 0 |
0 | 0 | 0 | 29.9 | 0 | 0 |
0 | 0 | 0 | 0 | 29.9 | 0 |
0 | 0 | 0 | 0 | 0 | 29.9 |
Shear Modulus GV31 GPa |
Bulk Modulus KV94 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR94 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH94 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pr2CdSn (mp-982009) | 0.0000 | 0.034 | 3 |
LiCe2Ru (mp-973561) | 0.0000 | 0.136 | 3 |
Sn2BSe (mp-631557) | 0.0000 | 1.061 | 3 |
Ti2TcOs (mp-865876) | 0.0000 | 0.000 | 3 |
TiAlCu2 (mp-4771) | 0.0000 | 0.000 | 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: Er_3 Pd Au |
Final Energy/Atom-5.2995 eV |
Corrected Energy-21.1980 eV
-21.1980 eV = -21.1980 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)