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-0.791 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.561 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 222.1 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 192.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 157.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 111.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 192.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 111.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 111.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 111.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 222.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 157.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 222.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 222.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 111.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 192.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 157.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 111.1 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 157.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 111.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 192.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 157.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 157.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 222.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 111.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 222.1 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 222.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 157.1 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 157.1 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 111.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 192.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 157.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 111.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
17 | 6 | 6 | 0 | 0 | 0 |
6 | 17 | 6 | 0 | 0 | 0 |
6 | 6 | 17 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
70.8 | -17.9 | -17.9 | 0 | 0 | 0 |
-17.9 | 70.8 | -17.9 | 0 | 0 | 0 |
-17.9 | -17.9 | 70.8 | 0 | 0 | 0 |
0 | 0 | 0 | 220 | 0 | 0 |
0 | 0 | 0 | 0 | 220 | 0 |
0 | 0 | 0 | 0 | 0 | 220 |
Shear Modulus GV5 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.04164 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04164 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04164 |
Piezoelectric Modulus ‖eij‖max0.04164 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.44 | 0.00 | 0.00 |
0.00 | 5.44 | 0.00 |
0.00 | 0.00 | 5.44 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.91 | 0.00 | 0.00 |
0.00 | 9.91 | 0.00 |
0.00 | 0.00 | 9.91 |
Polycrystalline dielectric constant
εpoly∞
5.44
|
Polycrystalline dielectric constant
εpoly
9.91
|
Refractive Index n2.33 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K3SbTe3 (mp-5626) | 0.2349 | 0.000 | 3 |
K3SbSe3 (mp-17538) | 0.2966 | 0.000 | 3 |
K3BiSe3 (mp-28980) | 0.1737 | 0.000 | 3 |
Rb3BiSe3 (mp-29168) | 0.2879 | 0.000 | 3 |
Na3AsS3 (mp-5830) | 0.2924 | 0.000 | 3 |
KEuAsS3 (mp-646548) | 0.7480 | 0.001 | 4 |
K2RbBiSe3 (mp-621964) | 0.2409 | 0.000 | 4 |
Fe3S4 (mp-850032) | 0.7283 | 0.176 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Bi Te |
Final Energy/Atom-3.1701 eV |
Corrected Energy-88.7622 eV
-88.7622 eV = -88.7622 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)