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-0.342 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. |
Density9.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.067 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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.
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.001 | 128.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 0.004 | 151.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.011 | 252.2 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.014 | 242.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.014 | 91.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.018 | 229.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.021 | 298.0 |
ZnO (mp-2133) | <1 1 1> | <0 1 1> | 0.026 | 252.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.027 | 298.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.027 | 252.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.032 | 298.0 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.041 | 343.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.059 | 153.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.060 | 229.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 0.060 | 242.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.073 | 229.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.085 | 137.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.088 | 206.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.089 | 229.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 0.094 | 151.5 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.105 | 183.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 0.112 | 252.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.114 | 229.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.130 | 206.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.155 | 183.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.156 | 114.6 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.184 | 275.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.193 | 343.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 0.215 | 252.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.221 | 183.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.224 | 183.4 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 0.255 | 252.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.256 | 320.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 0.259 | 242.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.268 | 275.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.278 | 343.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.283 | 252.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.307 | 183.4 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.315 | 298.0 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.318 | 80.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.320 | 160.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.335 | 366.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.336 | 68.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 0.338 | 252.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.369 | 151.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 0.375 | 252.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.375 | 128.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.389 | 252.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.390 | 298.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 0.395 | 252.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
191 | 61 | 54 | 0 | 0 | 0 |
61 | 160 | 84 | 0 | 0 | 0 |
54 | 84 | 205 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | -1.9 | -0.8 | 0 | 0 | 0 |
-1.9 | 8.5 | -3 | 0 | 0 | 0 |
-0.8 | -3 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 18.4 | 0 | 0 |
0 | 0 | 0 | 0 | 24.3 | 0 |
0 | 0 | 0 | 0 | 0 | 17.2 |
Shear Modulus GV55 GPa |
Bulk Modulus KV106 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR105 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH106 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Mn3F8 (mp-766722) | 0.4984 | 0.058 | 3 |
Mg2Ni3O8 (mvc-7958) | 0.4845 | 0.103 | 3 |
Mn3Zn2O8 (mvc-8003) | 0.4948 | 0.002 | 3 |
Zn2Ni3O8 (mvc-8040) | 0.4864 | 0.125 | 3 |
Zn2Mo3O8 (mp-19216) | 0.5067 | 0.085 | 3 |
LiVCuO4 (mp-771628) | 0.5316 | 0.120 | 4 |
TaZn2WO6 (mvc-4407) | 0.5525 | 0.208 | 4 |
TaZn2SnO6 (mvc-4182) | 0.5547 | 0.181 | 4 |
Li5MnO3F (mp-765759) | 0.4799 | 0.092 | 4 |
ScZnMo3O8 (mvc-16397) | 0.5440 | 0.075 | 4 |
IrS2 (mp-2833) | 0.0938 | 0.000 | 2 |
Rh9Se20 (mp-684800) | 0.5005 | 0.027 | 2 |
Te2Ir (mp-569388) | 0.1298 | 0.000 | 2 |
Te2Ir (mp-1551) | 0.5438 | 0.006 | 2 |
Rh3Se8 (mp-32861) | 0.5765 | 0.007 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.5204 | 0.050 | 5 |
Li4FeSb(TeO6)2 (mp-780741) | 0.5404 | 3.378 | 5 |
Li4MnCr(WO6)2 (mp-761370) | 0.5336 | 0.070 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.5112 | 0.048 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.5272 | 0.031 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir Se |
Final Energy/Atom-5.6186 eV |
Corrected Energy-134.8474 eV
-134.8474 eV = -134.8474 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)