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-0.588 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. |
Density6.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.405 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.001 | 273.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.003 | 136.5 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.007 | 273.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.044 | 293.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.065 | 97.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.091 | 136.5 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.103 | 234.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.110 | 97.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.117 | 174.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.158 | 312.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.160 | 174.5 |
Si (mp-149) | <1 0 0> | <0 1 0> | 0.162 | 273.1 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 0.168 | 230.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 0.173 | 273.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.177 | 293.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 0.205 | 230.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.213 | 279.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.225 | 204.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 0.229 | 156.1 |
BN (mp-984) | <1 1 0> | <0 1 1> | 0.233 | 306.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.234 | 314.0 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.266 | 174.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.272 | 34.9 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.272 | 314.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.288 | 279.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.289 | 139.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.298 | 314.0 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.306 | 209.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.310 | 348.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.311 | 34.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.325 | 314.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.326 | 293.0 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 0.345 | 230.0 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 0.350 | 76.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 0.350 | 76.7 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.370 | 273.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.380 | 314.0 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 0.386 | 273.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 0.390 | 230.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.402 | 244.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 0.405 | 273.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 0.416 | 76.7 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.418 | 174.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.432 | 314.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.449 | 209.3 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 0.455 | 273.1 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.477 | 314.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.480 | 314.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 0.486 | 273.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.506 | 209.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
252 | 43 | 55 | 0 | 0 | 0 |
43 | 247 | 50 | 0 | 0 | 0 |
55 | 50 | 247 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -0.6 | -0.8 | 0 | 0 | 0 |
-0.6 | 4.3 | -0.7 | 0 | 0 | 0 |
-0.8 | -0.7 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 13.6 | 0 | 0 |
0 | 0 | 0 | 0 | 13.7 | 0 |
0 | 0 | 0 | 0 | 0 | 17.6 |
Shear Modulus GV81 GPa |
Bulk Modulus KV116 GPa |
Shear Modulus GR77 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH116 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
28.39 | 0.00 | 0.00 |
0.00 | 28.75 | 0.00 |
0.00 | 0.00 | 29.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
37.50 | 0.00 | 0.00 |
0.00 | 35.36 | 0.00 |
0.00 | 0.00 | 40.19 |
Polycrystalline dielectric constant
εpoly∞
29.00
|
Polycrystalline dielectric constant
εpoly
37.68
|
Refractive Index n5.39 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbIrS (mp-9270) | 0.3089 | 0.004 | 3 |
CoSbS (mp-4962) | 0.2831 | 0.010 | 3 |
CoAsSe (mp-505511) | 0.2666 | 0.000 | 3 |
SnTePd (mp-567945) | 0.2113 | 0.000 | 3 |
CoPSe (mp-10368) | 0.2295 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.4458 | 0.003 | 4 |
Li2VSi3O8 (mp-767616) | 0.4157 | 0.092 | 4 |
Li2Co3SnO8 (mp-765424) | 0.4512 | 0.214 | 4 |
Li2Si3NiO8 (mp-767953) | 0.4362 | 0.076 | 4 |
Mg2CrWO6 (mvc-5960) | 0.4628 | 0.672 | 4 |
VP4 (mp-8251) | 0.3642 | 0.025 | 2 |
NiAs2 (mp-505510) | 0.2745 | 0.000 | 2 |
FeP4 (mp-568328) | 0.3504 | 0.014 | 2 |
Bi2Pt (mp-568531) | 0.2983 | 0.000 | 2 |
V2O3 (mp-849288) | 0.3646 | 0.031 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.5759 | 0.098 | 5 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.5906 | 0.892 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.5715 | 0.061 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.6000 | 0.079 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5658 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Sb S |
Final Energy/Atom-5.4914 eV |
Corrected Energy-137.1018 eV
-137.1018 eV = -131.7941 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
|
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)