Final Magnetic Moment5.003 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-2.643 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density2.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn(PO3)2 + LiPO3 |
Band Gap4.153 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 279.9 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 287.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 193.8 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 279.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 173.9 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 186.6 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 186.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 153.3 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 251.4 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 287.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 268.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 279.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 279.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 290.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 273.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 290.7 |
BN (mp-984) | <0 0 1> | <1 -1 1> | 125.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 186.6 |
Al (mp-134) | <1 1 1> | <0 1 -1> | 279.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 193.8 |
SiC (mp-7631) | <1 1 0> | <1 -1 1> | 251.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 273.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 260.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 179.3 |
TiO2 (mp-2657) | <1 1 1> | <1 -1 -1> | 266.3 |
C (mp-66) | <1 1 0> | <1 -1 0> | 287.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 260.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 -1> | 265.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 -1> | 279.9 |
Mg (mp-153) | <1 0 0> | <1 -1 1> | 251.4 |
LaF3 (mp-905) | <1 0 1> | <0 1 -1> | 279.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 260.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 268.9 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 -1> | 279.9 |
Ni (mp-23) | <1 0 0> | <0 1 -1> | 186.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 -1> | 265.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 -1> | 279.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 -1> | 265.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 86.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 268.9 |
SiC (mp-11714) | <1 1 0> | <1 -1 -1> | 266.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 -1 1> | 251.4 |
WS2 (mp-224) | <0 0 1> | <0 1 -1> | 186.6 |
C (mp-48) | <1 0 0> | <1 0 0> | 268.9 |
C (mp-48) | <1 0 1> | <1 0 0> | 179.3 |
C (mp-48) | <1 1 0> | <1 1 -1> | 133.0 |
WSe2 (mp-1821) | <1 0 0> | <1 -1 1> | 251.4 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 89.6 |
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) | 0.4883 | 0.009 | 3 |
Co3(PO4)4 (mp-585416) | 0.5184 | 0.177 | 3 |
Cr3(PO4)4 (mp-31744) | 0.4671 | 0.200 | 3 |
Cr3(PO4)4 (mp-694738) | 0.4709 | 0.200 | 3 |
Co3(PO4)4 (mp-704319) | 0.5184 | 0.177 | 3 |
LiCr(PO3)3 (mp-31641) | 0.4135 | 0.020 | 4 |
LiFe(PO3)3 (mp-31789) | 0.0807 | 0.000 | 4 |
LiCo(PO3)3 (mp-585194) | 0.1075 | 0.106 | 4 |
LiNi(PO3)3 (mp-32378) | 0.1367 | 0.001 | 4 |
LiV(PO3)3 (mp-32515) | 0.1090 | 0.010 | 4 |
Al5Cu3Si6(O7F2)3 (mvc-13206) | 0.6339 | 0.118 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.7247 | 0.209 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.7152 | 0.034 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.7032 | 0.000 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.7065 | 0.002 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.7249 | 0.028 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6985 | 0.738 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.7415 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.7394 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-7.2031 eV |
Corrected Energy-435.3770 eV
-435.3770 eV = -403.3711 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 6.7234 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)