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-2.292 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 |
Band Gap3.574 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 199.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 222.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 251.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 191.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 237.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 334.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 114.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 313.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 276.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 143.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 256.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 285.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 191.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 143.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 314.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 252.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 287.3 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 222.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 313.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 276.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 334.4 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 278.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 313.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 276.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 278.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 256.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 251.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 158.1 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 222.9 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 278.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 237.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 335.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 85.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 188.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 276.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 314.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 191.5 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 222.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 188.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 237.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 278.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 237.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 239.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.0 |
BN (mp-984) | <1 0 0> | <1 1 0> | 79.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 237.2 |
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 |
---|---|---|---|
Zn2SiO4 (mp-1020609) | 0.2513 | 0.083 | 3 |
V2SiO4 (mp-772381) | 0.2526 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.2119 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2746 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2309 | 0.000 | 3 |
CaMgSiO4 (mp-6493) | 0.2196 | 0.000 | 4 |
LiFePO4 (mp-761468) | 0.1646 | 0.056 | 4 |
LiCuPO4 (mp-758415) | 0.2264 | 0.047 | 4 |
LiCoPO4 (mp-761976) | 0.1236 | 0.053 | 4 |
LiMnPO4 (mp-18997) | 0.2292 | 0.000 | 4 |
Fe3S4 (mp-21515) | 0.6375 | 0.197 | 2 |
Cr3N4 (mp-1014379) | 0.6225 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6167 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5343 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.6337 | 0.060 | 2 |
Li2CrNi(PO4)2 (mp-761997) | 0.2024 | 0.047 | 5 |
Li4Mn3Cr(PO4)4 (mp-767307) | 0.2155 | 0.002 | 5 |
Li4CrNi3(PO4)4 (mp-767198) | 0.2109 | 0.027 | 5 |
Li4Mn3Fe(PO4)4 (mp-773519) | 0.2163 | 0.004 | 5 |
Li2CrCo(PO4)2 (mp-761707) | 0.2050 | 0.035 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.2653 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.2583 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.2566 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.2650 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.2612 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P O |
Final Energy/Atom-6.2809 eV |
Corrected Energy-195.7587 eV
-195.7587 eV = -175.8660 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.6560 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)