Final Magnetic Moment0.007 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-0.315 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. |
Density4.15 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | 274.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 352.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 156.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 166.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 203.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 156.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 166.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 332.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 67.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 313.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 67.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 156.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 203.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 110.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 271.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 221.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 277.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 271.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 271.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 221.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 313.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 332.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 156.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 195.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 274.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 332.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 195.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 67.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 274.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 313.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 271.4 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 274.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 313.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 203.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 195.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 352.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 195.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 352.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 221.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 195.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
57 | 23 | 23 | 0 | 0 | 0 |
23 | 57 | 23 | 0 | 0 | 0 |
23 | 23 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.5 | -6.4 | -6.4 | 0 | 0 | 0 |
-6.4 | 22.5 | -6.4 | 0 | 0 | 0 |
-6.4 | -6.4 | 22.5 | 0 | 0 | 0 |
0 | 0 | 0 | 23.9 | 0 | 0 |
0 | 0 | 0 | 0 | 23.9 | 0 |
0 | 0 | 0 | 0 | 0 | 23.9 |
Shear Modulus GV32 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR34 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH34 GPa |
Elastic Anisotropy1.00 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2CoGe (mp-22289) | 0.0000 | 0.035 | 3 |
TaGaCo2 (mp-30555) | 0.0000 | 0.000 | 3 |
AlVFe2 (mp-5778) | 0.0000 | 0.000 | 3 |
NbCo2Sn (mp-4583) | 0.0000 | 0.119 | 3 |
LiIn2Ir (mp-31208) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
Rb3Bi (mp-23304) | 0.0000 | 0.028 | 2 |
Sr3In (mp-31349) | 0.0000 | 0.131 | 2 |
LaMg3 (mp-2306) | 0.0000 | 0.063 | 2 |
Li3Hg (mp-1646) | 0.0000 | 0.000 | 2 |
NaTl (mp-1564) | 0.0000 | 0.000 | 2 |
Eu (mp-20071) | 0.0000 | 0.085 | 1 |
Th (mp-11343) | 0.0000 | 0.161 | 1 |
Ba (mp-122) | 0.0000 | 0.000 | 1 |
Np (mp-10207) | 0.0000 | 0.447 | 1 |
Gd (mp-11421) | 0.0000 | 0.088 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ga_d |
Final Energy/Atom-2.7837 eV |
Corrected Energy-11.1349 eV
Uncorrected energy = -11.1349 eV
Corrected energy = -11.1349 eV
|
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)