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 / Atom0.000 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. |
Density0.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap17.653 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 Classificationtrivial*
|
SubclassificationLCEBR†
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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] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.000 | 79.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.000 | 179.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.000 | 129.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.000 | 42.4 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.000 | 51.9 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.000 | 224.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.000 | 42.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.000 | 51.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.000 | 139.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.000 | 99.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.000 | 121.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.000 | 289.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.000 | 121.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.000 | 279.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.000 | 89.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.000 | 119.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.000 | 49.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.000 | 69.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.000 | 99.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.000 | 155.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.000 | 249.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.000 | 189.8 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.000 | 98.9 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 1 1> | 0.000 | 138.4 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.000 | 226.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.000 | 17.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.000 | 69.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.000 | 127.1 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.000 | 89.9 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.000 | 69.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.000 | 121.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.000 | 42.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.000 | 69.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.000 | 69.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.000 | 155.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.000 | 149.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.000 | 129.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.000 | 40.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.000 | 127.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.000 | 127.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.000 | 42.4 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.001 | 51.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.001 | 56.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.001 | 159.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.001 | 69.2 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.001 | 309.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.001 | 226.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 49.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.001 | 276.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.001 | 276.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 0 | 0 | 0 | 0 | 0 |
0 | 1 | 0 | 0 | 0 | 0 |
0 | 0 | 1 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1602.8 | -503.4 | -503.4 | 0 | 0 | 0 |
-503.4 | 1602.8 | -503.4 | 0 | 0 | 0 |
-503.4 | -503.4 | 1602.8 | 0 | 0 | 0 |
0 | 0 | 0 | 1691.9 | 0 | 0 |
0 | 0 | 0 | 0 | 1691.9 | 0 |
0 | 0 | 0 | 0 | 0 | 1691.9 |
Shear Modulus GV0 GPa |
Bulk Modulus KV1 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH1 GPa |
Elastic Anisotropy1.07 |
Poisson's Ratio0.21 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -0.011 | 18.029 | 0.048 | 10.433 | |||
pack_evans_james | -0.011 | 18.030 | 0.005 | 4.779 | |||
vinet | -0.011 | 18.019 | 0.047 | 8.305 | |||
tait | -0.011 | 18.025 | 0.005 | 7.247 | |||
birch_euler | -0.011 | 18.022 | 0.006 | 2.381 | |||
pourier_tarantola | -0.011 | 17.972 | 0.001 | 6.827 | |||
birch_lagrange | -0.011 | 17.822 | 0.003 | 15.451 | |||
murnaghan | -0.011 | 18.038 | 0.005 | 4.218 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiIn2Pd (mp-20801) | 0.0000 | 0.000 | 3 |
ZrAlNi2 (mp-3944) | 0.0000 | 0.000 | 3 |
Li2GaPt (mp-3726) | 0.0000 | 0.000 | 3 |
MnCu2Sb (mp-16320) | 0.0000 | 0.240 | 3 |
DyInAg2 (mp-20898) | 0.0000 | 0.000 | 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 |
SmMg3 (mp-30779) | 0.0000 | 0.000 | 2 |
Ni3Sb (mp-10260) | 0.0000 | 0.044 | 2 |
LiZn (mp-1934) | 0.0000 | 0.000 | 2 |
LaF3 (mp-13181) | 0.0000 | 0.181 | 2 |
CeCd3 (mp-2863) | 0.0000 | 0.001 | 2 |
Mg (mp-110) | 0.0000 | 0.026 | 1 |
Pr (mp-63) | 0.0000 | 0.136 | 1 |
Mo (mp-129) | 0.0000 | 0.000 | 1 |
Pu (mp-107) | 0.0000 | 0.546 | 1 |
Tb (mp-11446) | 0.0000 | 0.148 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: He |
Final Energy/Atom-0.0090 eV |
Corrected Energy-0.0090 eV
-0.0090 eV = -0.0090 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)