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-0.345 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. |
Density3.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.569 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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 112.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 79.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 112.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 137.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 79.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 238.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 112.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 318.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 79.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 159.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 225.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 238.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 137.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 318.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 318.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 238.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 318.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 159.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 318.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 238.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 79.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 318.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 225.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 159.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 225.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 79.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 137.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 318.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 318.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 112.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 79.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 112.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 238.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 159.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 318.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 159.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 112.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 318.2 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 225.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 112.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 238.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 79.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 159.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 112.5 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 225.0 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 79.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
14 | 6 | 6 | 0 | 0 | 0 |
6 | 14 | 6 | 0 | 0 | 0 |
6 | 6 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
90 | -25.3 | -25.3 | 0 | 0 | 0 |
-25.3 | 90 | -25.3 | 0 | 0 | 0 |
-25.3 | -25.3 | 90 | 0 | 0 | 0 |
0 | 0 | 0 | 116.3 | 0 | 0 |
0 | 0 | 0 | 0 | 116.3 | 0 |
0 | 0 | 0 | 0 | 0 | 116.3 |
Shear Modulus GV7 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy0.58 |
Poisson's Ratio0.19 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
11.57 | -0.00 | -0.00 |
-0.00 | 11.57 | 0.00 |
-0.00 | 0.00 | 11.57 |
Dielectric Tensor εij (total) |
||
---|---|---|
22.89 | -0.00 | -0.00 |
-0.00 | 22.89 | 0.00 |
-0.00 | 0.00 | 22.89 |
Polycrystalline dielectric constant
εpoly∞
11.57
|
Polycrystalline dielectric constant
εpoly
22.89
|
Refractive Index n3.40 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoAlAu2 (mp-982559) | 0.0000 | 0.024 | 3 |
Zr2TcPd (mp-977578) | 0.0000 | 0.000 | 3 |
NdSmIr2 (mp-974583) | 0.0000 | 0.081 | 3 |
Er2CuRu (mp-862944) | 0.0000 | 0.000 | 3 |
Pm2SnAu (mp-865467) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
ZnSb3 (mp-971763) | 0.0000 | 0.263 | 2 |
Rb3Co (mp-975050) | 0.0000 | 0.851 | 2 |
K3Tl (mp-974641) | 0.0000 | 0.075 | 2 |
Li3Nd (mp-976264) | 0.0000 | 0.197 | 2 |
K3Sn (mp-973614) | 0.0000 | 0.105 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv K_sv Bi |
Final Energy/Atom-2.0967 eV |
Corrected Energy-8.3867 eV
-8.3867 eV = -8.3867 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)