Final Magnetic Moment1.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.786 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.218 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn(FeO2)2 + Fe2(MoO4)3 + ZnMoO4 + MoO2 |
Band Gap1.058 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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 229.8 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 226.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 1> | 220.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 252.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 287.2 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 274.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 274.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 211.7 |
InAs (mp-20305) | <1 1 0> | <1 -1 0> | 274.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 287.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.9 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 84.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 141.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 287.2 |
Te2W (mp-22693) | <1 1 0> | <0 1 -1> | 226.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 230.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 229.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 287.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 287.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 287.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 226.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 287.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 212.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 212.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 230.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 301.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 249.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 172.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 230.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 287.2 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 252.8 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 252.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 287.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 -1 -1> | 211.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 252.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 114.9 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 84.3 |
Mg (mp-153) | <1 1 0> | <0 1 -1> | 226.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 287.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 229.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 229.8 |
LaF3 (mp-905) | <1 0 1> | <1 -1 -1> | 211.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 287.2 |
Ni (mp-23) | <1 1 0> | <1 -1 0> | 274.4 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 252.8 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 212.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 283.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 212.7 |
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 |
---|---|---|---|
MnSiO3 (mp-647680) | 0.6507 | 1.255 | 3 |
Fe7(AsO4)6 (mp-542660) | 0.5746 | 0.000 | 3 |
LiFeF4 (mp-777920) | 0.6380 | 0.087 | 3 |
AlPO4 (mp-1019512) | 0.6301 | 0.085 | 3 |
Ni5(PO4)4 (mp-32329) | 0.6364 | 0.046 | 3 |
V6Fe4(CuO8)3 (mp-565376) | 0.3293 | 0.022 | 4 |
V6Zn3(FeO6)4 (mvc-12025) | 0.2284 | 0.068 | 4 |
Mg3V6(FeO6)4 (mvc-12036) | 0.2764 | 0.267 | 4 |
Mg3Fe4(MoO4)6 (mvc-8078) | 0.3230 | 0.243 | 4 |
V6Zn3(FeO6)4 (mp-640570) | 0.2306 | 0.068 | 4 |
LiV3Fe2CuO12 (mp-767459) | 0.5319 | 0.209 | 5 |
Li3V6Fe4(CuO12)2 (mp-774013) | 0.6574 | 0.034 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.6391 | 0.034 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.6931 | 0.000 | 5 |
LiTiPO4F (mp-25420) | 0.7238 | 0.071 | 5 |
Li2MnVP2(O4F)2 (mp-777436) | 0.7333 | 0.150 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.7119 | 0.738 | 6 |
Li2MnVP2(O4F)2 (mp-777194) | 0.7405 | 0.142 | 6 |
Li2MnVP2(O4F)2 (mp-792971) | 0.7299 | 0.163 | 6 |
Li2MnVP2(O4F)2 (mp-777203) | 0.7333 | 0.101 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Zn Fe_pv Mo_pv O |
Final Energy/Atom-6.4488 eV |
Corrected Energy-287.5773 eV
-287.5773 eV = -238.6044 eV (uncorrected energy) - 32.1180 eV (MP Advanced Correction) - 16.8550 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)