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 / Atom-0.528 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. |
Density4.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.380 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 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.
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] |
---|---|---|---|---|
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.001 | 90.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.001 | 226.9 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.001 | 128.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.002 | 226.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.003 | 235.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.006 | 78.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.007 | 128.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.008 | 192.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.010 | 181.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.013 | 226.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.016 | 128.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.021 | 226.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.022 | 78.6 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.022 | 78.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.031 | 256.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.031 | 128.4 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.032 | 226.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.034 | 128.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.034 | 226.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.035 | 192.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.035 | 192.6 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.036 | 320.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.038 | 314.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.039 | 157.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.044 | 226.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.044 | 256.7 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.048 | 235.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.054 | 226.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.056 | 256.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.062 | 320.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.064 | 314.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.068 | 192.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.070 | 226.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 0.074 | 256.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.075 | 78.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.075 | 181.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.076 | 226.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.077 | 256.7 |
Si (mp-149) | <1 1 1> | <1 1 0> | 0.077 | 256.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.081 | 226.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.081 | 317.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.084 | 226.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.086 | 320.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.087 | 320.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.087 | 192.6 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.089 | 235.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.095 | 181.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.096 | 192.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.096 | 317.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.099 | 256.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
39 | 23 | 23 | 0 | 0 | 0 |
23 | 39 | 23 | 0 | 0 | 0 |
23 | 23 | 39 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
46.6 | -17.4 | -17.4 | 0 | 0 | 0 |
-17.4 | 46.6 | -17.4 | 0 | 0 | 0 |
-17.4 | -17.4 | 46.6 | 0 | 0 | 0 |
0 | 0 | 0 | 24.9 | 0 | 0 |
0 | 0 | 0 | 0 | 24.9 | 0 |
0 | 0 | 0 | 0 | 0 | 24.9 |
Shear Modulus GV27 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy3.99 |
Poisson's Ratio0.20 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.78 | 0.00 | -0.00 |
0.00 | 13.78 | -0.00 |
-0.00 | -0.00 | 13.78 |
Dielectric Tensor εij (total) |
||
---|---|---|
27.41 | 0.00 | -0.00 |
0.00 | 27.41 | -0.00 |
-0.00 | -0.00 | 27.41 |
Polycrystalline dielectric constant
εpoly∞
13.78
|
Polycrystalline dielectric constant
εpoly
27.41
|
Refractive Index n3.71 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnAlCu2 (mp-3574) | 0.0000 | 0.041 | 3 |
LiMg2Tl (mp-30759) | 0.0000 | 0.079 | 3 |
MnCo2Ge (mp-19850) | 0.0000 | 0.000 | 3 |
MgZnAg2 (mp-11236) | 0.0000 | 0.000 | 3 |
HfNi2Sn (mp-4828) | 0.0000 | 0.047 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Li3Tl (mp-7396) | 0.0000 | 0.000 | 2 |
BiF3 (mp-23301) | 0.0000 | 0.271 | 2 |
Ca3Tl (mp-30482) | 0.0000 | 0.046 | 2 |
GdMg3 (mp-20534) | 0.0000 | 0.042 | 2 |
DyMg3 (mp-1546) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Na (mp-127) | 0.0000 | 0.002 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi |
Final Energy/Atom-2.9308 eV |
Corrected Energy-11.7234 eV
Uncorrected energy = -11.7234 eV
Corrected energy = -11.7234 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)