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-0.308 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. |
Density20.52 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 MauguinPmma [51] |
Hall-P 2a 2a |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.029 | 283.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 0.053 | 125.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.063 | 180.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 0.092 | 216.6 |
WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 0.092 | 202.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.110 | 128.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.131 | 108.3 |
Te2W (mp-22693) | <1 1 1> | <1 0 1> | 0.131 | 226.8 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.140 | 108.3 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.146 | 338.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.154 | 176.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.156 | 109.4 |
BN (mp-984) | <1 1 1> | <0 1 1> | 0.175 | 202.8 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.178 | 176.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.181 | 176.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 0.188 | 54.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.193 | 27.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 0.199 | 184.3 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 0.208 | 176.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.211 | 176.0 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 0.259 | 121.9 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.260 | 137.6 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 0.268 | 331.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 0.301 | 129.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 0.329 | 147.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.335 | 137.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.342 | 162.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.351 | 137.6 |
Al2O3 (mp-1143) | <1 1 0> | <0 1 1> | 0.351 | 110.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 0.353 | 258.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.354 | 112.6 |
Si (mp-149) | <1 1 1> | <0 1 1> | 0.358 | 258.1 |
CsI (mp-614603) | <1 1 1> | <0 1 0> | 0.361 | 108.3 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 0.379 | 184.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.411 | 338.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.413 | 312.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 0.418 | 202.8 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 0.433 | 257.3 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 0.439 | 184.3 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 0.450 | 129.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.455 | 200.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.466 | 143.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.478 | 128.6 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 0.483 | 311.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 0.486 | 54.2 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.489 | 200.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.489 | 175.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.491 | 126.0 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 0.497 | 125.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.509 | 94.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
619 | 221 | 191 | 0 | 0 | 0 |
221 | 583 | 166 | 0 | 0 | 0 |
191 | 166 | 651 | 0 | 0 | 0 |
0 | 0 | 0 | 154 | 0 | 0 |
0 | 0 | 0 | 0 | 182 | 0 |
0 | 0 | 0 | 0 | 0 | 163 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | -0.6 | -0.4 | 0 | 0 | 0 |
-0.6 | 2 | -0.3 | 0 | 0 | 0 |
-0.4 | -0.3 | 1.7 | 0 | 0 | 0 |
0 | 0 | 0 | 6.5 | 0 | 0 |
0 | 0 | 0 | 0 | 5.5 | 0 |
0 | 0 | 0 | 0 | 0 | 6.1 |
Shear Modulus GV185 GPa |
Bulk Modulus KV334 GPa |
Shear Modulus GR181 GPa |
Bulk Modulus KR334 GPa |
Shear Modulus GVRH183 GPa |
Bulk Modulus KVRH334 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2537 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1167 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3639 | 0.193 | 4 |
MoRh (mp-12595) | 0.0345 | 0.000 | 2 |
MoIr (mp-11481) | 0.0260 | 0.000 | 2 |
Cu3Ge (mp-19724) | 0.0546 | 0.000 | 2 |
LiMg (mp-1094589) | 0.0563 | 0.028 | 2 |
Mg5Cd (mp-1094704) | 0.0540 | 0.040 | 2 |
Pr (mp-1059256) | 0.0941 | 0.029 | 1 |
Rb (mp-975204) | 0.0783 | 0.012 | 1 |
Fe (mp-136) | 0.0943 | 0.098 | 1 |
Ca (mp-1064227) | 0.0606 | 0.007 | 1 |
Sc (mp-1057622) | 0.0941 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir W_pv |
Final Energy/Atom-11.2065 eV |
Corrected Energy-44.8260 eV
-44.8260 eV = -44.8260 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)