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 OrderingNM |
Formation Energy / Atom-2.784 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density2.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSb2F7 + LiPF6 + LiPO3 + LiF |
Band Gap3.755 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 [1] |
HallP 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 128.6 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 204.7 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 197.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 198.4 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 206.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 234.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 327.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 230.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 234.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 140.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 327.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 217.5 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 206.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 230.4 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 206.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 327.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 198.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 246.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 250.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 140.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 347.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 270.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 281.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 230.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 248.0 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 204.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 290.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 153.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 307.2 |
LiF (mp-1138) | <1 1 1> | <1 -1 1> | 296.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 248.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 281.0 |
Te2Mo (mp-602) | <1 1 1> | <0 1 -1> | 275.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 140.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 250.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 140.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 140.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 248.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 307.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 64.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 234.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 1> | 250.0 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 1> | 250.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 93.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 327.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 187.3 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 230.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 234.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 321.5 |
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 |
---|---|---|---|
Co3P4O15 (mp-850473) | 0.6550 | 0.170 | 3 |
Mn3(P2O7)2 (mp-706469) | 0.6819 | 0.059 | 3 |
Hg3SeO6 (mp-676169) | 0.5732 | 0.559 | 3 |
Sb3(AsO4)4 (mvc-5989) | 0.6538 | 0.255 | 3 |
Sn3(AsO4)4 (mvc-6184) | 0.6071 | 0.182 | 3 |
LiMnP2O7 (mp-850459) | 0.6116 | 0.242 | 4 |
LiFeP2O7 (mp-850165) | 0.6160 | 0.223 | 4 |
Na4P4(H2O5)3 (mp-740750) | 0.6091 | 0.032 | 4 |
VPH5O7 (mp-767925) | 0.5744 | 0.061 | 4 |
LiCr(PO4)2 (mp-697692) | 0.5965 | 0.061 | 4 |
Mo9O26 (mp-640818) | 0.6830 | 0.036 | 2 |
V9O22 (mp-777107) | 0.6075 | 0.090 | 2 |
Li2Mn2P2(H4O5)3 (mp-849364) | 0.5870 | 0.163 | 5 |
LiMn2P2H5O11 (mp-780864) | 0.5623 | 0.224 | 5 |
Na2ZnP(H5O4)3 (mp-740740) | 0.6059 | 0.019 | 5 |
LiMnPH2O5 (mp-763846) | 0.6072 | 0.249 | 5 |
RbNa2P3(HO2)6 (mp-695965) | 0.5621 | 0.040 | 5 |
Na3Cd4P6H10(ClO8)3 (mp-745173) | 0.7444 | 0.466 | 6 |
V3P2H12C3N2O15 (mp-735553) | 0.7248 | 0.360 | 6 |
Na4TeMo6H40(NO20)2 (mp-744242) | 0.7245 | 0.517 | 6 |
TeH9SN2O5F3 (mp-707276) | 0.7186 | 0.000 | 6 |
Na5P3H48C4N(O9F)3 (mp-738718) | 0.7327 | 0.047 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb P O F |
Final Energy/Atom-5.3150 eV |
Corrected Energy-130.3680 eV
-130.3680 eV = -127.5589 eV (uncorrected energy) - 2.8092 eV (MP Anion 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)