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-2.252 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 |
Band Gap3.268 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 203.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 67.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 30.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 210.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 54.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 203.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 148.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 87.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 296.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 312.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 174.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 210.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 180.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 60.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 271.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 148.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 210.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 54.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 210.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 271.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 174.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 87.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 312.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 330.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 74.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 210.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 296.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 148.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 274.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 250.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 300.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 300.0 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 262.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 148.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 262.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 250.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 312.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 300.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 187.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 219.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 174.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 150.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 330.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 296.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 219.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 312.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 277.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 270.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 150.0 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2CrO4 (mp-764193) | 0.4513 | 0.018 | 3 |
Li2CrO4 (mp-769767) | 0.3942 | 0.020 | 3 |
Zn2SiO4 (mp-1020721) | 0.2908 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4031 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.3474 | 0.000 | 3 |
LiCuPO4 (mp-761191) | 0.0826 | 0.070 | 4 |
LiCoPO4 (mp-31591) | 0.0901 | 0.198 | 4 |
LiMnPO4 (mp-780884) | 0.1113 | 0.052 | 4 |
LiCoPO4 (mp-585362) | 0.0800 | 0.198 | 4 |
LiFePO4 (mp-540405) | 0.1196 | 0.507 | 4 |
CuS2 (mp-684604) | 0.7185 | 0.100 | 2 |
CuP10 (mp-606644) | 0.6932 | 0.000 | 2 |
SiC2 (mp-1019097) | 0.6054 | 0.562 | 2 |
CN2 (mp-1077595) | 0.7203 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.7175 | 0.119 | 2 |
Li4Mn3P3O12F (mp-762779) | 0.6411 | 0.068 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.6323 | 0.057 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6168 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.6617 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6470 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6798 | 0.003 | 6 |
C (mp-568410) | 0.6704 | 0.507 | 1 |
C (mp-1008374) | 0.7455 | 0.437 | 1 |
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-6.2403 eV |
Corrected Energy-194.6211 eV
-194.6211 eV = -174.7285 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)