Final Magnetic Moment0.001 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 / Atom0.000 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. |
Density3.58 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 MauguinIm3m [229] |
Hall-I 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.000 | 43.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.000 | 306.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.000 | 227.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.001 | 107.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.005 | 177.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.005 | 306.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.005 | 177.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.007 | 126.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.009 | 227.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.009 | 126.5 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.010 | 306.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.010 | 107.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.014 | 107.4 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.014 | 306.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.017 | 227.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.018 | 143.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.019 | 25.3 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.019 | 131.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.020 | 202.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.022 | 131.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.023 | 35.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.026 | 286.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.026 | 151.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.026 | 329.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.026 | 107.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.027 | 227.7 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.028 | 131.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.029 | 219.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.031 | 71.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.031 | 126.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.034 | 177.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.039 | 175.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.042 | 126.5 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.042 | 227.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.043 | 286.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.044 | 278.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.044 | 177.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.049 | 143.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.049 | 143.1 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.049 | 177.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.050 | 126.5 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.053 | 143.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.056 | 143.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.058 | 175.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.058 | 286.3 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.060 | 175.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.060 | 227.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.061 | 263.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.063 | 250.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.066 | 107.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
12 | 7 | 7 | 0 | 0 | 0 |
7 | 12 | 7 | 0 | 0 | 0 |
7 | 7 | 12 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
153.6 | -58 | -58 | 0 | 0 | 0 |
-58 | 153.6 | -58 | 0 | 0 | 0 |
-58 | -58 | 153.6 | 0 | 0 | 0 |
0 | 0 | 0 | 98.2 | 0 | 0 |
0 | 0 | 0 | 0 | 98.2 | 0 |
0 | 0 | 0 | 0 | 0 | 98.2 |
Shear Modulus GV7 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR9 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy3.05 |
Poisson's Ratio0.23 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -1.923 | 63.601 | 0.492 | 1.831 | |||
pack_evans_james | -1.923 | 63.600 | 0.055 | 1.948 | |||
vinet | -1.923 | 63.592 | 0.495 | 2.940 | |||
tait | -1.923 | 63.575 | 0.055 | 4.021 | |||
birch_euler | -1.923 | 63.578 | 0.062 | -0.998 | |||
pourier_tarantola | -1.923 | 63.595 | 0.009 | 0.953 | |||
birch_lagrange | -1.924 | 63.612 | 0.033 | 4.816 | |||
murnaghan | -1.923 | 63.624 | 0.054 | 1.897 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScInAu2 (mp-30395) | 0.0000 | 0.000 | 3 |
TbInAg2 (mp-22382) | 0.0000 | 0.000 | 3 |
Li2HgGe (mp-16341) | 0.0000 | 0.074 | 3 |
Li2SnGe (mp-12094) | 0.0000 | 0.179 | 3 |
Li2InPd (mp-21029) | 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 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Rb3Bi (mp-23304) | 0.0000 | 0.028 | 2 |
Sr3In (mp-31349) | 0.0000 | 0.131 | 2 |
Fe3Ge (mp-20711) | 0.0000 | 0.000 | 2 |
Li3Sb (mp-2074) | 0.0000 | 0.000 | 2 |
NaTl (mp-1564) | 0.0000 | 0.000 | 2 |
Eu (mp-20071) | 0.0000 | 0.085 | 1 |
Ce (mp-10024) | 0.0000 | 0.228 | 1 |
Lu (mp-10190) | 0.0000 | 0.132 | 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: Ba_sv |
Final Energy/Atom-1.9190 eV |
Corrected Energy-1.9190 eV
Uncorrected energy = -1.9190 eV
Corrected energy = -1.9190 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)