Final Magnetic Moment2.002 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-2.461 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNi(PO3)3 |
Band Gap4.498 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 85.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 175.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 250.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 250.2 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 178.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 166.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 250.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 276.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 166.8 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 267.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 255.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 267.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 250.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 166.8 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 254.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 250.2 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 -1> | 254.1 |
Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 273.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 276.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 166.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 250.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 250.2 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 276.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 276.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 276.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 -1> | 254.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 250.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 175.3 |
SiC (mp-7631) | <1 0 0> | <1 -1 1> | 239.4 |
SiC (mp-7631) | <1 1 0> | <1 -1 1> | 239.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 250.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 276.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 175.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 -1> | 254.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 166.8 |
C (mp-66) | <1 1 0> | <1 1 -1> | 127.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 250.2 |
Mg (mp-153) | <0 0 1> | <1 1 -1> | 254.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 276.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 250.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 85.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 250.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 250.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 -1> | 267.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 255.9 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 175.3 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 166.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 85.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 250.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 -1 0> | 273.0 |
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 |
---|---|---|---|
Ni6P7O24 (mp-504372) | 0.4642 | 0.009 | 3 |
AlPO4 (mp-1019512) | 0.5123 | 0.085 | 3 |
Co3(PO4)4 (mp-585416) | 0.5391 | 0.177 | 3 |
Cr3(PO4)4 (mp-31744) | 0.5129 | 0.200 | 3 |
Cr3(PO4)4 (mp-694738) | 0.5178 | 0.200 | 3 |
LiCr(PO3)3 (mp-31641) | 0.4269 | 0.020 | 4 |
LiFe(PO3)3 (mp-31789) | 0.1021 | 0.000 | 4 |
LiMn(PO3)3 (mp-31955) | 0.1367 | 0.004 | 4 |
LiCo(PO3)3 (mp-585194) | 0.0540 | 0.106 | 4 |
LiV(PO3)3 (mp-32515) | 0.1206 | 0.010 | 4 |
Al5Cu3Si6(O7F2)3 (mvc-13206) | 0.6339 | 0.118 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.7028 | 2.323 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.6411 | 0.034 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.7269 | 0.046 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.6889 | 0.000 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.6478 | 0.001 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.6653 | 0.026 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6644 | 0.738 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.6815 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.6798 | 0.018 | 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-6.7448 eV |
Corrected Energy-412.6021 eV
Uncorrected energy = -377.7061 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -412.6021 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)