Final Magnetic Moment0.131 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-0.260 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. |
Density11.00 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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) | <1 1 0> | <1 1 0> | 212.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 141.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 212.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 86.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 212.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 283.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 200.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 260.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 141.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 150.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 300.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 250.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 250.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 86.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 283.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 50.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 200.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 212.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 150.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 250.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 283.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 200.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 260.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 200.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 212.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 212.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 150.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 86.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 250.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 283.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 86.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 141.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 283.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 212.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 212.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 212.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 250.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 283.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 70.8 |
C (mp-66) | <1 1 1> | <1 1 1> | 86.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 173.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 250.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 150.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 260.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 70.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 260.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 250.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
162 | 109 | 109 | -0 | -3 | 3 |
109 | 162 | 109 | -3 | -0 | 3 |
109 | 109 | 162 | -3 | -3 | 0 |
-0 | -3 | -3 | 40 | 0 | 0 |
-3 | -0 | -3 | 0 | 40 | 0 |
3 | 3 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.7 | -5.5 | -5.5 | -0.7 | 0.6 | -0.6 |
-5.5 | 13.7 | -5.5 | 0.6 | -0.7 | -0.6 |
-5.5 | -5.5 | 13.7 | 0.6 | 0.6 | 0.7 |
-0.7 | 0.6 | 0.6 | 25.1 | 0 | 0 |
0.6 | -0.7 | 0.6 | 0 | 25.1 | 0 |
-0.6 | -0.6 | 0.7 | 0 | 0 | 25.1 |
Shear Modulus GV34 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR126 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
TaV2 (mp-1072953) | 0.0000 | 0.000 | 2 |
Nb2Fe (mp-1071283) | 0.0000 | 0.681 | 2 |
ZrTi2 (mp-1080389) | 0.0000 | 0.155 | 2 |
TiBe2 (mp-912109) | 0.0000 | 0.000 | 2 |
CeMg2 (mp-917693) | 0.0000 | 0.044 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Co |
Final Energy/Atom-6.5057 eV |
Corrected Energy-39.0340 eV
-39.0340 eV = -39.0340 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)