Final Magnetic Moment11.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.901 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.217 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK3Fe5(PO4)6 + Fe2O3 + O2 |
Band Gap0.000 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 MauguinPmc21 [26] |
HallP 2c 2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 64.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 159.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 79.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 142.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 236.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 189.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 321.0 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 79.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 223.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 321.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 223.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 331.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 319.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 189.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 159.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 256.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 284.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 265.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 223.9 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 192.6 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 236.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 47.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 142.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 128.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 74.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 189.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 319.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 149.3 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 295.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 265.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 239.3 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 223.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 265.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 64.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 236.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 319.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 142.0 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 295.4 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 265.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 189.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 331.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 176.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 236.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 192.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 64.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 142.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 47.3 |
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 |
---|---|---|---|
Mn3(PO4)4 (mp-697730) | 0.5148 | 0.094 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.4699 | 0.209 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.4905 | 0.031 | 3 |
Fe3(PO4)4 (mp-31829) | 0.5095 | 0.124 | 3 |
Fe3(PO4)4 (mp-697810) | 0.5100 | 0.124 | 3 |
CrPHO5 (mp-774136) | 0.4769 | 0.027 | 4 |
CoPHO5 (mp-772257) | 0.4761 | 0.069 | 4 |
SnPHO5 (mp-775543) | 0.4711 | 0.000 | 4 |
FePHO5 (mp-767277) | 0.4684 | 0.100 | 4 |
MnPHO5 (mp-775096) | 0.4392 | 0.022 | 4 |
Cr19O48 (mp-850874) | 0.5187 | 0.097 | 2 |
Cr19O48 (mp-780521) | 0.6316 | 0.085 | 2 |
V9O22 (mp-777107) | 0.7302 | 0.090 | 2 |
Cr5O12 (mp-19575) | 0.5384 | 0.025 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.4568 | 0.046 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.4552 | 0.046 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.4319 | 0.055 | 5 |
Rb2MgP2WO10 (mp-579190) | 0.4684 | 0.000 | 5 |
RbGa2P2H5O11 (mp-24729) | 0.4995 | 0.001 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.5922 | 0.041 | 6 |
LiMnVP2(HO5)2 (mp-765378) | 0.5735 | 0.041 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.5875 | 0.040 | 6 |
InBP2H5NO9 (mp-752709) | 0.5488 | 0.000 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.5700 | 0.041 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6957 | 0.050 | 7 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7435 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6523 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: K_sv Fe_pv P O |
Final Energy/Atom-6.3512 eV |
Corrected Energy-261.8971 eV
-261.8971 eV = -228.6441 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 16.3980 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)