Final Magnetic Moment0.003 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-0.105 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. |
Density3.69 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 |
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.
Apply Gaussian smoothing:
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> | 307.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 230.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 272.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 272.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 230.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 154.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 154.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 326.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 272.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 230.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 282.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 282.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 307.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 307.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 230.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 272.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 230.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 217.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 326.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 217.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 230.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 282.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 282.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 272.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 272.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 154.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 217.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 230.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 54.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 282.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 272.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 272.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 282.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 272.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 94.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 307.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 217.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 282.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 272.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 272.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 272.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 326.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 217.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 230.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 326.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 94.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 108.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 230.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 282.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 77.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 27 | 27 | 0 | 0 | 0 |
27 | 53 | 27 | 0 | 0 | 0 |
27 | 27 | 53 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
28.5 | -9.6 | -9.6 | 0 | 0 | 0 |
-9.6 | 28.5 | -9.6 | 0 | 0 | 0 |
-9.6 | -9.6 | 28.5 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Shear Modulus GV31 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy1.94 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2GaCo (mp-20160) | 0.0000 | 0.148 | 3 |
TaGaNi2 (mp-21175) | 0.0000 | 0.007 | 3 |
Li2GaPd (mp-3201) | 0.0000 | 0.000 | 3 |
AlVNi2 (mp-10899) | 0.0000 | 0.046 | 3 |
DyInCu2 (mp-22680) | 0.0000 | 0.020 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Ni3Sb (mp-10260) | 0.0000 | 0.044 | 2 |
LiZn (mp-1934) | 0.0000 | 0.000 | 2 |
LaF3 (mp-13181) | 0.0000 | 0.181 | 2 |
Li3Pd (mp-11489) | 0.0000 | 0.000 | 2 |
CeCd3 (mp-2863) | 0.0000 | 0.001 | 2 |
Pr (mp-63) | 0.0000 | 0.136 | 1 |
Se (mp-119) | 0.0000 | 0.596 | 1 |
He (mp-23158) | 0.0000 | 0.000 | 1 |
Mo (mp-129) | 0.0000 | 0.000 | 1 |
Tb (mp-11446) | 0.0000 | 0.148 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Mg_pv |
Final Energy/Atom-2.4852 eV |
Corrected Energy-9.9408 eV
-9.9408 eV = -9.9408 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)