Final Magnetic Moment6.999 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-0.907 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 204.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 286.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 173.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 173.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 212.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 286.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 204.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 283.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 327.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 327.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 231.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 204.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 204.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 70.9 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 289.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 204.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 204.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 231.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 327.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 41.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 57.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 283.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 283.8 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 283.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 212.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 204.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 70.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 286.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 70.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 231.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 163.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 173.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 286.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 245.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 70.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 212.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 231.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 163.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U2PS (mp-37297) | 0.0042 | 0.000 | 3 |
LiSmSe2 (mp-35388) | 0.0132 | 0.000 | 3 |
LiNdS2 (mp-36791) | 0.0150 | 0.021 | 3 |
LiNdSe2 (mp-37605) | 0.0075 | 0.007 | 3 |
GaCuSe2 (mp-38505) | 0.0126 | 0.236 | 3 |
Mg30NiCO32 (mp-1098942) | 0.1264 | 0.176 | 4 |
LiNi5O5F (mp-765891) | 0.0985 | 0.155 | 4 |
LiNi3O3F (mp-765309) | 0.1025 | 0.070 | 4 |
Mg30NiCO32 (mp-1098940) | 0.1259 | 0.215 | 4 |
Mg30FeBO32 (mp-1037420) | 0.1270 | 0.163 | 4 |
FeO (mp-18905) | 0.0043 | 0.465 | 2 |
NdO (mp-754545) | 0.0043 | 0.078 | 2 |
CrO (mp-19091) | 0.0043 | 1.951 | 2 |
VO (mp-19184) | 0.0043 | 0.017 | 2 |
NiO (mp-19009) | 0.0043 | 0.000 | 2 |
Se (mp-7755) | 0.1722 | 0.181 | 1 |
K (mp-998881) | 0.1685 | 0.120 | 1 |
Te (mp-10654) | 0.0712 | 0.047 | 1 |
U (mp-1056699) | 0.1715 | 0.166 | 1 |
S (mp-10869) | 0.1703 | 0.626 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Bi |
Final Energy/Atom-9.8880 eV |
Corrected Energy-19.7759 eV
-19.7759 eV = -19.7759 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)