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-0.329 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. |
Density15.89 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*
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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] |
---|---|---|---|---|
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.003 | 274.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.022 | 174.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.055 | 198.2 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.056 | 281.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.060 | 111.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.061 | 282.1 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 0.064 | 123.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.074 | 108.5 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 0.074 | 183.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 0.098 | 175.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.101 | 124.9 |
Al2O3 (mp-1143) | <1 1 0> | <0 1 1> | 0.102 | 109.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.122 | 178.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.124 | 107.9 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.126 | 107.9 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.127 | 337.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.146 | 27.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.154 | 175.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.166 | 309.7 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 0.166 | 54.0 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.171 | 94.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 0.175 | 215.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.210 | 173.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.213 | 51.1 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.242 | 198.8 |
CsI (mp-614603) | <1 1 1> | <0 1 0> | 0.245 | 107.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.249 | 136.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.253 | 86.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 0.255 | 128.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.257 | 175.4 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.293 | 175.4 |
WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 0.309 | 201.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.323 | 198.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.340 | 136.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 0.341 | 54.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.354 | 40.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 0.355 | 175.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.356 | 185.8 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 0.379 | 215.9 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.387 | 86.7 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.394 | 94.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.397 | 309.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 0.401 | 134.9 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 0.402 | 121.4 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 0.434 | 198.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.441 | 86.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 0.447 | 123.9 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 0.463 | 201.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.483 | 306.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 0.497 | 256.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
597 | 195 | 171 | 0 | 0 | 0 |
195 | 548 | 159 | 0 | 0 | 0 |
171 | 159 | 598 | 0 | 0 | 0 |
0 | 0 | 0 | 151 | 0 | 0 |
0 | 0 | 0 | 0 | 175 | 0 |
0 | 0 | 0 | 0 | 0 | 147 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | -0.6 | -0.4 | 0 | 0 | 0 |
-0.6 | 2.2 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 1.9 | 0 | 0 | 0 |
0 | 0 | 0 | 6.6 | 0 | 0 |
0 | 0 | 0 | 0 | 5.7 | 0 |
0 | 0 | 0 | 0 | 0 | 6.8 |
Shear Modulus GV176 GPa |
Bulk Modulus KV310 GPa |
Shear Modulus GR172 GPa |
Bulk Modulus KR310 GPa |
Shear Modulus GVRH174 GPa |
Bulk Modulus KVRH310 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2596 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1219 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3737 | 0.193 | 4 |
IrW (mp-30744) | 0.0260 | 0.000 | 2 |
MoRh (mp-12595) | 0.0142 | 0.000 | 2 |
La2Mg (mp-1094203) | 0.0530 | 0.047 | 2 |
Mg5Cd (mp-1094704) | 0.0538 | 0.040 | 2 |
MgCd3 (mp-1094851) | 0.0526 | 0.032 | 2 |
Pr (mp-1059256) | 0.0840 | 0.029 | 1 |
Rb (mp-975204) | 0.0835 | 0.012 | 1 |
Fe (mp-136) | 0.0840 | 0.097 | 1 |
Ca (mp-1064227) | 0.0610 | 0.001 | 1 |
Sc (mp-1057622) | 0.0840 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Ir |
Final Energy/Atom-10.1712 eV |
Corrected Energy-40.6850 eV
-40.6850 eV = -40.6850 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)