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 OrderingUnknown |
Formation Energy / Atom-1.315 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Mo2O7 + Ag2O |
Band Gap1.872 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.000 | 126.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.000 | 155.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.001 | 126.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.001 | 253.4 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.001 | 155.2 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.001 | 155.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.002 | 253.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.002 | 155.2 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.006 | 268.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.007 | 268.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.010 | 179.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.010 | 155.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.016 | 268.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.028 | 253.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.029 | 126.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.031 | 179.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.036 | 253.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.039 | 89.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.041 | 126.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.044 | 253.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.053 | 253.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.077 | 126.7 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.078 | 155.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.083 | 89.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.099 | 89.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.103 | 268.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.104 | 126.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.108 | 253.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.114 | 89.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.118 | 126.7 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.119 | 155.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.119 | 126.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.144 | 253.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.198 | 126.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.340 | 179.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.356 | 253.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.369 | 268.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.385 | 253.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.416 | 268.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.436 | 253.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.443 | 89.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.463 | 126.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.484 | 268.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.736 | 268.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
68 | 66 | 66 | 0 | 0 | 0 |
66 | 68 | 66 | 0 | 0 | 0 |
66 | 66 | 68 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
390.3 | -192.7 | -192.7 | 0 | 0 | 0 |
-192.7 | 390.3 | -192.7 | 0 | 0 | 0 |
-192.7 | -192.7 | 390.3 | 0 | 0 | 0 |
0 | 0 | 0 | 100.3 | 0 | 0 |
0 | 0 | 0 | 0 | 100.3 | 0 |
0 | 0 | 0 | 0 | 0 | 100.3 |
Shear Modulus GV6 GPa |
Bulk Modulus KV67 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH67 GPa |
Elastic Anisotropy11.66 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiV3Zn2O8 (mp-768023) | 0.3578 | 0.026 | 4 |
LiNiPO4 (mp-762914) | 0.3384 | 0.077 | 4 |
LiNiPO4 (mp-767362) | 0.3328 | 0.079 | 4 |
LiFePO4 (mp-772301) | 0.1673 | 0.091 | 4 |
LiVPO4 (mp-774020) | 0.3569 | 0.092 | 4 |
Sn3N4 (mp-16031) | 0.3771 | 0.000 | 2 |
In3S4 (mp-556597) | 0.3760 | 0.049 | 2 |
Hf3N4 (mp-755988) | 0.3826 | 0.016 | 2 |
Ge3N4 (mp-476) | 0.3806 | 0.109 | 2 |
Ni3S4 (mp-1050) | 0.3787 | 0.000 | 2 |
Cd2SiO4 (mp-560842) | 0.0284 | 0.135 | 3 |
Al(SnO2)2 (mvc-4103) | 0.2222 | 0.426 | 3 |
Fe2SiO4 (mp-18816) | 0.2941 | 0.038 | 3 |
Na2WO4 (mp-18803) | 0.1728 | 0.000 | 3 |
Na2MoO4 (mp-18852) | 0.1321 | 0.000 | 3 |
Li4Ti3Cr2Fe3O16 (mp-771902) | 0.5141 | 0.060 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.4842 | 0.022 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.5111 | 0.081 | 5 |
Li4Mn2Cr3Co3O16 (mp-763115) | 0.4800 | 0.065 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.4757 | 0.067 | 5 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6338 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.6201 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6341 | 0.012 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6250 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6308 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points28 |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: O Mo_pv Ag |
Final Energy/Atom-5.5899 eV |
Corrected Energy-90.9394 eV
-90.9394 eV = -78.2591 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.6183 eV (MP Anion 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)