Final Magnetic Moment5.000 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-2.356 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnV2O6 + MnPH2O5 + Li3V2P4(HO8)2 + MnO2 |
Band Gap0.853 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 110.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 220.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 312.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 293.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 331.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 238.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 267.5 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 204.4 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 294.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 221.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 195.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 179.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.8 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 145.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 298.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 204.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 301.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 221.1 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 230.7 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 204.4 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 301.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 267.5 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 301.1 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 147.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 298.4 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 225.4 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 291.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 204.4 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 145.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 178.3 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 295.4 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 331.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 222.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 133.8 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 136.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 276.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 165.6 |
BN (mp-984) | <1 1 0> | <0 1 1> | 294.8 |
BN (mp-984) | <1 1 1> | <1 -1 0> | 301.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 312.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 150.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 221.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 298.4 |
Al (mp-134) | <1 1 0> | <1 -1 0> | 301.1 |
Al (mp-134) | <1 1 1> | <0 1 1> | 221.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 222.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 165.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 220.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2PO5 (mp-770540) | 0.5916 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5933 | 0.007 | 3 |
Na2W2O7 (mp-25800) | 0.5816 | 0.022 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6063 | 0.007 | 3 |
Mn4(PO4)3 (mp-32010) | 0.6176 | 0.025 | 3 |
Li2V2(SO4)3 (mp-850938) | 0.5152 | 0.043 | 4 |
Li2Fe(PO4)2 (mp-697816) | 0.5162 | 0.083 | 4 |
Li2Mn2(SO4)3 (mp-770262) | 0.5100 | 0.013 | 4 |
LiNi(SO4)2 (mp-775498) | 0.5042 | 0.043 | 4 |
Li2V2(SO4)3 (mp-566770) | 0.5142 | 0.043 | 4 |
Cr5O12 (mp-19575) | 0.7264 | 0.025 | 2 |
Li7CrFe3(PO4)6 (mp-765435) | 0.5124 | 0.452 | 5 |
Li7MnNi3(PO4)6 (mp-780131) | 0.5221 | 0.078 | 5 |
Li7Cr3Co(PO4)6 (mp-780115) | 0.4912 | 0.075 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.5062 | 0.208 | 5 |
Li7Fe3Ni(PO4)6 (mp-775193) | 0.4831 | 0.043 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.1709 | 0.041 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.1427 | 0.040 | 6 |
LiVCrP2(HO5)2 (mp-765112) | 0.1601 | 0.018 | 6 |
LiVCrP2(HO5)2 (mp-765078) | 0.1614 | 0.015 | 6 |
LiMnVP2(HO5)2 (mp-765107) | 0.1310 | 0.042 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7236 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P H O |
Final Energy/Atom-6.8596 eV |
Corrected Energy-253.9985 eV
-253.9985 eV = -233.2270 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 6.7257 eV (MP Advanced Correction)
|
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)