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-0.158 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. |
Density5.75 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 281.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 292.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 238.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 168.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 281.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 159.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 238.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 318.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 159.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 238.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 292.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 168.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 281.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 318.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 281.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 281.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 318.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 281.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 337.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 225.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 281.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 281.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 281.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 159.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 225.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 159.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 225.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 225.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 238.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 292.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 159.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 337.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 281.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 56.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 292.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 292.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 168.9 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 225.2 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 281.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 168.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 225.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 112.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 159.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 292.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 281.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 292.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
71 | 111 | 111 | 0 | 0 | 0 |
111 | 71 | 111 | 0 | 0 | 0 |
111 | 111 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-15.4 | 9.4 | 9.4 | 0 | 0 | 0 |
9.4 | -15.4 | 9.4 | 0 | 0 | 0 |
9.4 | 9.4 | -15.4 | 0 | 0 | 0 |
0 | 0 | 0 | 67.6 | 0 | 0 |
0 | 0 | 0 | 0 | 67.6 | 0 |
0 | 0 | 0 | 0 | 0 | 67.6 |
Shear Modulus GV1 GPa |
Bulk Modulus KV98 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy-4.92 |
Poisson's Ratio0.38 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.00 | 0.00 | -0.00 |
0.00 | 1.00 | -0.00 |
-0.00 | -0.00 | 1.00 |
Dielectric Tensor εij (total) |
---|
Polycrystalline dielectric constant
εpoly∞
|
Polycrystalline dielectric constant
εpoly
|
Refractive Index n |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnAlFe2 (mp-31185) | 0.0000 | 0.000 | 3 |
FeCu2Sn (mp-21865) | 0.0000 | 0.243 | 3 |
MnAlAu2 (mp-5491) | 0.0000 | 0.000 | 3 |
ScGaCu2 (mp-11360) | 0.0000 | 0.000 | 3 |
ErInCu2 (mp-4552) | 0.0000 | 0.026 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.019 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.026 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.028 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.067 | 4 |
Na3As (mp-8860) | 0.0000 | 0.045 | 2 |
CeMg3 (mp-1798) | 0.0000 | 0.000 | 2 |
Ca3In (mp-20581) | 0.0000 | 0.083 | 2 |
Cs3Sb (mp-10378) | 0.0000 | 0.000 | 2 |
Ni3Sn (mp-11523) | 0.0000 | 0.053 | 2 |
Cu (mp-998890) | 0.0000 | 0.035 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Th (mp-11343) | 0.0000 | 0.130 | 1 |
Ge (mp-998883) | 0.0000 | 0.346 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cd Pb_d |
Final Energy/Atom-1.9714 eV |
Corrected Energy-7.8856 eV
-7.8856 eV = -7.8856 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)