Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.505 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeP2O7 |
Band Gap2.691 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 184.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 295.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 236.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 311.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 259.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 311.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 324.2 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 270.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 110.9 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 155.8 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 134.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 236.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 134.0 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 207.8 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 155.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 236.0 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 141.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 311.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 247.5 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 311.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 330.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 295.8 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 270.2 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 -1> | 254.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 207.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 236.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 304.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 318.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 259.7 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 201.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 330.3 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 254.9 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 191.2 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 270.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 259.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 311.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 198.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 254.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 198.0 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 297.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 110.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 346.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 296.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 236.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 295.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 258.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 332.8 |
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 |
---|---|---|---|
Co3(P2O7)2 (mvc-12220) | 0.5177 | 0.122 | 3 |
V3(P2O7)2 (mp-32416) | 0.5110 | 0.033 | 3 |
Mn3(P2O7)2 (mp-694554) | 0.5224 | 0.162 | 3 |
Ni2P3O11 (mp-32367) | 0.4677 | 0.144 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.5023 | 0.327 | 3 |
Li3Cr4(PO4)6 (mp-767581) | 0.4115 | 0.069 | 4 |
LiVP2O7 (mp-763409) | 0.0741 | 0.058 | 4 |
LiMn2(PO4)3 (mp-32012) | 0.4554 | 0.089 | 4 |
LiNi2(PO4)3 (mp-32337) | 0.4552 | 0.285 | 4 |
LiCr2(PO4)3 (mp-31646) | 0.4217 | 0.104 | 4 |
CrO2 (mvc-11581) | 0.7102 | 0.351 | 2 |
VO2 (mvc-6918) | 0.7140 | 0.095 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.5776 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.5729 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.5702 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.5701 | 0.035 | 5 |
K2Mn2P2O7F2 (mp-566013) | 0.5450 | 0.000 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5831 | 0.003 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6202 | 0.030 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.7082 | 0.033 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6462 | 0.031 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.6772 | 0.034 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7336 | 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-6.8864 eV |
Corrected Energy-331.2624 eV
Uncorrected energy = -303.0024 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -331.2624 eV
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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)