Final Magnetic Moment0.601 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-2.520 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn3(PO4)2 + VPO4 |
Band Gap1.723 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 303.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 219.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 89.5 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 188.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 268.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.1 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 177.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 252.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 106.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 141.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 174.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 252.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 174.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 106.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 70.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 202.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 219.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 292.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 247.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 292.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 202.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 212.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 185.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 282.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 103.9 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 235.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 146.2 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 88.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 141.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 202.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 174.2 |
TePb (mp-19717) | <1 0 0> | <1 -1 1> | 292.5 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 290.4 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 309.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 188.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 202.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 252.6 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 235.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 292.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 252.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 202.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 106.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 292.5 |
Al (mp-134) | <1 1 1> | <0 1 -1> | 247.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 290.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 -1> | 185.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 268.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 303.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 -1 -1> | 266.3 |
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 |
---|---|---|---|
Mn7(PO4)6 (mp-770696) | 0.2580 | 0.010 | 3 |
Ni7(PO4)6 (mp-771985) | 0.1974 | 0.058 | 3 |
Fe7(PO4)6 (mp-542523) | 0.1510 | 0.336 | 3 |
V7(PO4)6 (mp-769607) | 0.1835 | 0.020 | 3 |
Cr7(PO4)6 (mp-505154) | 0.1985 | 0.002 | 3 |
V4Zn3(PO4)6 (mvc-15017) | 0.0334 | 0.074 | 4 |
Cr4Cu3(PO4)6 (mp-505800) | 0.2724 | 0.016 | 4 |
Fe4Ni3(PO4)6 (mp-24987) | 0.1732 | 0.044 | 4 |
Fe4Co3(PO4)6 (mp-24889) | 0.1780 | 0.050 | 4 |
Cr4Co3(PO4)6 (mp-24893) | 0.1526 | 0.036 | 4 |
LiV3Fe2CuO12 (mp-767459) | 0.5542 | 0.209 | 5 |
LiCrPO4F (mp-762791) | 0.6068 | 0.204 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.6384 | 0.034 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.5599 | 0.000 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.6108 | 0.000 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.6066 | 0.002 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.6263 | 0.028 | 6 |
Li2MnVP2(O4F)2 (mp-776788) | 0.6788 | 0.185 | 6 |
LiVCrP2(O4F)2 (mp-767464) | 0.6774 | 0.152 | 6 |
Li2MnVP2(O4F)2 (mp-777203) | 0.6905 | 0.101 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Zn P O |
Final Energy/Atom-7.0542 eV |
Corrected Energy-284.5880 eV
-284.5880 eV = -261.0050 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7280 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)