Final Magnetic Moment14.998 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-2.516 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density3.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFe(PO3)4 + FePO4 |
Band Gap2.642 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 1 0> | 124.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 124.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 213.2 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 331.0 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 288.6 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 331.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 248.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 310.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 231.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 317.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 253.9 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 264.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 310.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 192.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 233.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 317.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 124.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 250.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 308.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 231.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 331.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 317.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 231.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 248.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 186.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 331.0 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 331.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 253.9 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 331.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 248.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 186.0 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 288.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 317.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 331.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 317.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 186.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 331.0 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 156.5 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 331.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 310.0 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 250.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 190.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 310.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 253.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 -1> | 331.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 308.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 248.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 186.0 |
Al (mp-134) | <1 1 1> | <0 1 -1> | 331.0 |
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 |
---|---|---|---|
Ni4P7O24 (mp-504245) | 0.3766 | 0.049 | 3 |
Co5(P3O11)2 (mp-31617) | 0.3580 | 0.031 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.3795 | 0.366 | 3 |
Cr4P7O24 (mp-585323) | 0.3672 | 0.080 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.3479 | 0.366 | 3 |
Li2Ni3P9O28 (mp-868306) | 0.3015 | 0.063 | 4 |
Li2Cr3P9O28 (mp-779220) | 0.2236 | 0.056 | 4 |
Li2Mn3P9O28 (mp-763668) | 0.2665 | 0.122 | 4 |
Li2V3P9O28 (mp-763445) | 0.2384 | 0.076 | 4 |
Li2Ti3P9O28 (mp-758037) | 0.3523 | 0.102 | 4 |
Cr19O48 (mp-850874) | 0.6714 | 0.167 | 2 |
LiVCr(P2O7)2 (mp-767629) | 0.3514 | 0.004 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.3470 | 0.007 | 5 |
LiVCr(P2O7)2 (mp-765165) | 0.3571 | 0.040 | 5 |
LiVCr(P2O7)2 (mp-765180) | 0.3475 | 0.208 | 5 |
LiVFe(P2O7)2 (mp-765188) | 0.3509 | 0.007 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.7307 | 0.186 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.7145 | 0.108 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4559 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5603 | 0.331 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6818 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7339 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5793 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-7.0068 eV |
Corrected Energy-322.1508 eV
-322.1508 eV = -294.2877 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.1990 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)