Final Magnetic Moment0.574 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-2.617 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4MnV3(P2O7)4 |
Band Gap0.344 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 [1] |
HallP 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 297.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 232.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 116.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 325.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 260.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 232.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 116.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 297.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 237.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 325.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 297.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 325.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 88.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 325.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 265.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 260.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 178.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 88.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 242.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 195.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 325.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 297.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 161.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 325.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 237.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 242.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 177.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 195.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 116.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 260.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 297.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 237.8 |
Al (mp-134) | <1 0 0> | <0 1 1> | 177.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 265.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 325.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 237.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 195.4 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 208.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 325.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 297.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 243.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 178.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 237.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 178.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 260.5 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 242.6 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 242.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 242.6 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 116.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 297.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.4169 | 0.020 | 3 |
Co5(P3O11)2 (mp-31617) | 0.4421 | 0.031 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3455 | 0.098 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4467 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4214 | 0.366 | 3 |
LiVP2O7 (mp-18911) | 0.1092 | 0.025 | 4 |
LiCrP2O7 (mp-19103) | 0.1427 | 0.075 | 4 |
LiFeP2O7 (mp-19294) | 0.1321 | 0.166 | 4 |
LiScP2O7 (mp-10517) | 0.1418 | 0.000 | 4 |
LiTiP2O7 (mp-26629) | 0.1889 | 0.055 | 4 |
Li4MnV3(P2O7)4 (mp-778342) | 0.0309 | 0.007 | 5 |
Li2MnV(P2O7)2 (mp-779842) | 0.0242 | 0.024 | 5 |
Li4MnV3(P2O7)4 (mp-775256) | 0.0287 | 0.068 | 5 |
Li4MnV3(P2O7)4 (mp-774389) | 0.0234 | 0.176 | 5 |
Li4MnV3(P2O7)4 (mp-774323) | 0.0174 | 0.008 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5824 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5102 | 0.331 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5481 | 0.068 | 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 O |
Final Energy/Atom-7.1513 eV |
Corrected Energy-341.0472 eV
-341.0472 eV = -314.6562 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7269 eV (MP Advanced 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)