Final Magnetic Moment0.013 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-1.668 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.353 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2(MoO4)3 |
Band Gap2.417 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%)
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 227.9 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 210.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 271.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 284.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 284.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 341.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 281.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 250.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 284.9 |
InAs (mp-20305) | <1 1 0> | <1 -1 0> | 263.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 284.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 203.8 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 -1> | 207.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 271.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 203.8 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 250.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 203.8 |
BN (mp-984) | <1 1 1> | <1 -1 0> | 263.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 203.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 114.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 207.4 |
SiC (mp-7631) | <0 0 1> | <1 -1 -1> | 207.7 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 245.8 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 250.7 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 281.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 247.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 284.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 341.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 203.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 247.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 203.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 203.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 211.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 271.7 |
Mg (mp-153) | <1 0 0> | <0 1 -1> | 281.8 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 271.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 167.1 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 155.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 284.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 247.0 |
MoS2 (mp-1434) | <1 0 1> | <1 -1 -1> | 207.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 247.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 284.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 284.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 284.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 284.9 |
MgO (mp-1265) | <1 1 0> | <1 -1 0> | 263.0 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 -1> | 207.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 250.7 |
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 |
---|---|---|---|
Mn7Cr12O48 (mp-774029) | 0.4057 | 0.078 | 3 |
Ti7Cr12O48 (mp-853216) | 0.3937 | 0.091 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.3548 | 0.300 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.0985 | 0.124 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.2258 | 0.258 | 3 |
LiNb7V12O48 (mp-775662) | 0.4175 | 0.072 | 4 |
Li2Fe(PO3)8 (mp-694564) | 0.4447 | 0.082 | 4 |
Li3V3P8O29 (mp-766717) | 0.4613 | 0.049 | 4 |
Li2Cr(PO3)8 (mp-540219) | 0.4601 | 0.145 | 4 |
P4H3(WO8)2 (mp-771727) | 0.4779 | 0.039 | 4 |
Cr19O48 (mp-850874) | 0.3225 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.3690 | 0.085 | 2 |
Cr8O21 (mp-565489) | 0.7126 | 0.040 | 2 |
Cr5O12 (mp-19575) | 0.6861 | 0.142 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.5743 | 0.046 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.5088 | 0.046 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.5763 | 0.052 | 5 |
MgVFeMo3O14 (mp-705896) | 0.5431 | 0.124 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.4593 | 0.061 | 5 |
Ti2P4H9C2NO16 (mp-709069) | 0.5564 | 0.039 | 6 |
VBP2H5NO9 (mp-25798) | 0.5968 | 0.000 | 6 |
RbScBP2HO9 (mp-23809) | 0.6205 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6211 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.5574 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6410 | 0.050 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Fe_pv Mo_pv O |
Final Energy/Atom-6.6303 eV |
Corrected Energy-274.4035 eV
-274.4035 eV = -225.4305 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)