Final Magnetic Moment0.003 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-0.294 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. |
Density9.01 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.001 | 256.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.001 | 320.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.002 | 256.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.005 | 192.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.008 | 64.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.015 | 155.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.025 | 256.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.035 | 268.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.042 | 256.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.043 | 256.7 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.050 | 268.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.054 | 268.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.073 | 220.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.095 | 155.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.098 | 256.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.098 | 256.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.105 | 155.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.111 | 268.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.119 | 320.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.120 | 268.8 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.147 | 110.2 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.151 | 256.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.158 | 268.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.189 | 155.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.208 | 268.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.216 | 268.8 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.218 | 268.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.219 | 268.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.251 | 64.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.252 | 268.8 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.269 | 110.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.281 | 192.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.292 | 220.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.294 | 320.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.295 | 256.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.325 | 192.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.327 | 268.8 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.330 | 256.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.334 | 192.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.361 | 268.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.371 | 268.8 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.382 | 320.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.393 | 192.5 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.408 | 268.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.414 | 320.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.443 | 256.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.463 | 192.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.464 | 64.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.473 | 268.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.490 | 192.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
151 | 46 | 56 | 15 | -1 | 0 |
46 | 151 | 56 | -15 | 1 | 0 |
56 | 56 | 135 | 0 | 0 | 0 |
15 | -15 | 0 | 71 | 0 | 1 |
-1 | 1 | 0 | 0 | 71 | 15 |
0 | 0 | 0 | 1 | 15 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -1.7 | -2.8 | -2.1 | 0.1 | 0 |
-1.7 | 8.4 | -2.8 | 2.1 | -0.1 | 0 |
-2.8 | -2.8 | 9.7 | 0 | 0 | 0 |
-2.1 | 2.1 | 0 | 14.9 | 0 | -0.1 |
0.1 | -0.1 | 0 | 0 | 14.9 | -4.2 |
0 | 0 | 0 | -0.1 | -4.2 | 20.3 |
Shear Modulus GV58 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR53 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy0.47 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeF3 (mp-777522) | 0.6007 | 0.481 | 3 |
ScBiO3 (mp-555769) | 0.5992 | 0.034 | 3 |
CoPS3 (mp-676437) | 0.6016 | 0.108 | 3 |
NiPSe3 (mp-1079754) | 0.5109 | 0.066 | 3 |
CrGeTe3 (mp-1078220) | 0.5927 | 0.260 | 3 |
Li4Fe(TeO4)3 (mp-777889) | 0.6179 | 0.214 | 4 |
Li2Ti3BiO8 (mp-754723) | 0.5616 | 0.119 | 4 |
Li4V4(OF3)3 (mp-765901) | 0.6101 | 0.101 | 4 |
Ta2TiZn2O8 (mvc-2345) | 0.5810 | 0.159 | 4 |
TiNb2Zn2O8 (mvc-3345) | 0.5665 | 0.120 | 4 |
Te8Rh3 (mp-7273) | 0.2315 | 0.000 | 2 |
Rh9Se20 (mp-684800) | 0.4888 | 0.027 | 2 |
Te2Ir (mp-569388) | 0.5563 | 0.000 | 2 |
Rh3Se8 (mp-1407) | 0.0887 | 0.000 | 2 |
Rh3Se8 (mp-32861) | 0.2006 | 0.007 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.5956 | 0.036 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.5868 | 0.168 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.5928 | 0.048 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.5683 | 0.036 | 5 |
Li4CrBi(TeO6)2 (mp-775998) | 0.5664 | 0.076 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir Se |
Final Energy/Atom-5.2474 eV |
Corrected Energy-57.7214 eV
-57.7214 eV = -57.7214 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)