Final Magnetic Moment21.005 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-2.106 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom3.124 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV4Fe2O13 + VO2 + Li3Fe2CuO6 + CuO |
Band Gap0.000 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 324.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 296.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 78.9 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 297.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 235.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 235.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 272.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 216.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 324.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 327.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 327.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 235.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 327.3 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 272.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 235.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 235.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 313.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 235.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 196.4 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 198.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 235.1 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 204.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 235.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 235.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 196.4 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 203.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 327.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 162.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 327.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 327.3 |
Ag (mp-124) | <1 0 0> | <1 -1 -1> | 297.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 261.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 236.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 261.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 313.4 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 211.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 162.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 313.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 235.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 234.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 -1 0> | 253.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 315.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 270.3 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 1> | 203.2 |
MoS2 (mp-1434) | <1 0 1> | <1 -1 -1> | 198.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 313.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 235.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 196.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 270.3 |
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) | 0.7147 | 0.051 | 3 |
Ni7(PO4)6 (mp-771985) | 0.6864 | 0.058 | 3 |
Fe7(AsO4)6 (mp-542660) | 0.6577 | 0.000 | 3 |
Cr7(PO4)6 (mp-505154) | 0.6886 | 0.002 | 3 |
Ni5(PO4)4 (mp-32329) | 0.6854 | 0.046 | 3 |
Mn3V6(FeO6)4 (mp-567051) | 0.6008 | 0.004 | 4 |
Na2Mg5(PO4)4 (mp-561486) | 0.6046 | 0.000 | 4 |
Zn3Cr6(FeO6)4 (mvc-7999) | 0.5833 | 0.124 | 4 |
Mg3Cr6(FeO6)4 (mvc-7826) | 0.6183 | 0.111 | 4 |
Li3Co3(PO4)4 (mp-585299) | 0.5413 | 0.127 | 4 |
KFeCo3(PO4)3 (mp-641497) | 0.7255 | 0.170 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.4903 | 2.323 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.7417 | 0.034 | 5 |
Li2MnVP2(O4F)2 (mp-777436) | 0.7372 | 0.150 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.7200 | 0.738 | 6 |
Li2MnVP2(O4F)2 (mp-792971) | 0.7433 | 0.163 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Fe_pv Cu_pv O |
Final Energy/Atom-6.8028 eV |
Corrected Energy-303.1892 eV
-303.1892 eV = -265.3102 eV (uncorrected energy) - 21.0240 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)