Final Magnetic Moment0.000 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 / Atom0.010 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density10.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl |
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*
|
SubclassificationESFD†
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Crossing TypePoint
|
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 1> | <1 1 0> | 352.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 124.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 324.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 141.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 172.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 199.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 105.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 172.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 172.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 299.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 215.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 176.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 124.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 274.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 124.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 274.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 105.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 274.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 124.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 141.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 172.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 174.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 141.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 199.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 124.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 199.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 124.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 174.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 299.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 49.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 141.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 274.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 174.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 374.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 224.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 141.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 199.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 224.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 224.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 215.9 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 215.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 176.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 249.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 324.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 302.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 14 | 23 | 0 | 0 | 0 |
14 | 41 | 23 | 0 | 0 | 0 |
23 | 23 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-53.7 | -90.4 | 191 | 0 | 0 | 0 |
-90.4 | -53.7 | 191 | 0 | 0 | 0 |
191 | 191 | -449.7 | 0 | 0 | 0 |
0 | 0 | 0 | 143.9 | 0 | 0 |
0 | 0 | 0 | 0 | 143.9 | 0 |
0 | 0 | 0 | 0 | 0 | -2264.9 |
Shear Modulus GV5 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR-2 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy-21.85 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.0697 | 0.080 | 3 |
ZnCu2Ni (mp-30593) | 0.2021 | 0.005 | 3 |
MnGaFe2 (mp-1065753) | 0.0419 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2599 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3425 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3876 | 0.193 | 4 |
Na3Mg (mp-982637) | 0.0148 | 0.097 | 2 |
Rb3Na (mp-974862) | 0.0146 | 0.050 | 2 |
MgPb3 (mp-976824) | 0.0175 | 0.034 | 2 |
Cr3Fe (mp-1064729) | 0.0029 | 0.270 | 2 |
Fe3Ni (mp-1007862) | 0.0059 | 0.076 | 2 |
In (mp-85) | 0.0734 | 0.037 | 1 |
Na (mp-974920) | 0.0118 | 0.005 | 1 |
Rb (mp-975519) | 0.0854 | 0.017 | 1 |
Sn (mp-623511) | 0.0681 | 0.061 | 1 |
In (mp-1055994) | 0.1078 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d |
Final Energy/Atom-2.3520 eV |
Corrected Energy-2.3520 eV
-2.3520 eV = -2.3520 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)