Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.855 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoF3 |
Band Gap3.300 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 88.2 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.002 | 274.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.003 | 91.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.003 | 149.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.003 | 88.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.005 | 213.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.006 | 122.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.008 | 88.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.013 | 224.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.016 | 224.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.020 | 158.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.020 | 213.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.021 | 317.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.022 | 49.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.027 | 35.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.028 | 158.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.030 | 199.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.040 | 229.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.040 | 199.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.045 | 264.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.048 | 158.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.050 | 229.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.058 | 224.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.065 | 224.5 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.066 | 224.5 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.070 | 91.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.075 | 194.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.076 | 74.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.096 | 317.4 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.099 | 213.8 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.099 | 30.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.108 | 24.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.109 | 123.4 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.110 | 213.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.117 | 224.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.124 | 49.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.130 | 324.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.136 | 88.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.136 | 17.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.145 | 70.5 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 0.150 | 274.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.152 | 224.5 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.171 | 213.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.174 | 122.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.174 | 229.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.179 | 199.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.182 | 174.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.186 | 174.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.188 | 30.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.189 | 199.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
251 | 12 | 12 | 0 | 0 | 0 |
12 | 251 | 12 | 0 | 0 | 0 |
12 | 12 | 251 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -0.2 | -0.2 | 0 | 0 | 0 |
-0.2 | 4 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 89.7 | 0 | 0 |
0 | 0 | 0 | 0 | 89.7 | 0 |
0 | 0 | 0 | 0 | 0 | 89.7 |
Shear Modulus GV55 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR92 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy10.59 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrZnF6 (mp-1025509) | 0.0059 | 0.000 | 3 |
ZrFeF6 (mp-608332) | 0.0056 | 0.276 | 3 |
ZrCoF6 (mp-555491) | 0.0027 | 0.116 | 3 |
ZrTiF6 (mp-16548) | 0.0205 | 0.019 | 3 |
ZrFeF6 (mp-554971) | 0.0056 | 0.276 | 3 |
CoAg3(CN)6 (mp-6573) | 0.6771 | 0.236 | 4 |
CdPd(CN)6 (mp-606650) | 0.6133 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.7024 | 0.307 | 4 |
UO3 (mp-375) | 0.0000 | 0.000 | 2 |
Pd3N (mp-999294) | 0.0000 | 0.362 | 2 |
SnI3 (mp-1067833) | 0.0000 | 0.164 | 2 |
Na3N (mp-2639) | 0.0000 | 0.265 | 2 |
Cu3N (mp-1933) | 0.0000 | 0.187 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv F |
Final Energy/Atom-5.7489 eV |
Corrected Energy-26.5265 eV
-26.5265 eV = -22.9955 eV (uncorrected energy) - 3.5310 eV (MP Advanced Correction)
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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)