Final Magnetic Moment2.002 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-1.999 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.242 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgMoO4 + Fe2O3 + MoO2 |
Band Gap1.173 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 209.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 252.7 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 92.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 305.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 256.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 256.9 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 106.8 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 229.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 248.6 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 213.6 |
Te2W (mp-22693) | <1 1 0> | <0 1 -1> | 229.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 256.9 |
TePb (mp-19717) | <1 1 0> | <0 1 -1> | 305.8 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 106.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 117.3 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 278.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 229.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 106.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 213.6 |
GaSe (mp-1943) | <0 0 1> | <1 -1 0> | 278.4 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 256.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 234.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 256.9 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 -1> | 213.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 176.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 252.7 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 171.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 234.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 256.9 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 -1> | 213.6 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 305.8 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 234.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 235.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 176.4 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 124.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 210.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 -1 1> | 225.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 -1 -1> | 106.8 |
GdScO3 (mp-5690) | <1 1 1> | <1 -1 -1> | 213.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 235.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 235.2 |
C (mp-66) | <1 0 0> | <1 -1 0> | 278.4 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 256.9 |
Mg (mp-153) | <1 0 0> | <0 1 -1> | 152.9 |
Mg (mp-153) | <1 1 0> | <0 1 -1> | 229.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 235.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 176.4 |
LaF3 (mp-905) | <0 0 1> | <0 1 -1> | 305.8 |
LaF3 (mp-905) | <1 1 1> | <0 1 0> | 210.8 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 281.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni4(PO4)3 (mp-778760) | 0.6140 | 0.051 | 3 |
LiVF4 (mp-778401) | 0.6142 | 0.114 | 3 |
LiFeF4 (mp-777920) | 0.6329 | 0.087 | 3 |
AlPO4 (mp-1019514) | 0.6293 | 0.083 | 3 |
Ni5(PO4)4 (mp-32329) | 0.6018 | 0.046 | 3 |
V6Fe4(CuO8)3 (mp-565376) | 0.2987 | 0.020 | 4 |
Mg3Fe4(WO4)6 (mvc-7987) | 0.1279 | 0.275 | 4 |
Zn3Cr6(FeO6)4 (mvc-7999) | 0.3335 | 0.124 | 4 |
Zn3Fe4(WO4)6 (mvc-8229) | 0.2675 | 0.330 | 4 |
Zn3Fe4(MoO4)6 (mvc-8032) | 0.3230 | 0.217 | 4 |
LiV3Fe2CuO12 (mp-767459) | 0.5308 | 2.323 | 5 |
Li3V6Fe4(CuO12)2 (mp-774013) | 0.6429 | 3.124 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.7152 | 0.034 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.7035 | 0.000 | 5 |
LiTiPO4F (mp-25420) | 0.7401 | 0.071 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Mg_pv Fe_pv Mo_pv O |
Final Energy/Atom-6.6883 eV |
Corrected Energy-292.1922 eV
Uncorrected energy = -247.4682 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Composition-based energy adjustment (-3.202 eV/atom x 6.0 atoms) = -19.2120 eV
Corrected energy = -292.1922 eV
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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)