Final Magnetic Moment9.003 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-1.545 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeAs(H2O3)2 + FeAsO4 + CuO |
Band Gap0.908 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 -1> | 219.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 260.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 130.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 193.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 328.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 -1> | 237.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 195.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 138.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 123.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 226.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 287.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 198.3 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 239.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 325.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 220.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 248.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 130.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 237.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 317.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 143.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 82.1 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 95.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 275.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 328.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 328.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 277.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 177.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 138.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 193.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 65.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 274.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 193.1 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 191.3 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 246.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 325.2 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 164.4 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 241.3 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 287.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 195.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 277.7 |
Te2W (mp-22693) | <0 1 1> | <1 -1 0> | 239.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 138.0 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 177.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 260.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 177.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 328.4 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 260.2 |
TePb (mp-19717) | <1 0 0> | <1 -1 -1> | 219.2 |
TePb (mp-19717) | <1 1 0> | <1 -1 0> | 191.3 |
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 |
---|---|---|---|
YReN3 (mp-989628) | 0.6882 | 0.009 | 3 |
CrPO4 (mp-31707) | 0.6627 | 0.136 | 3 |
LiVO3 (mp-19373) | 0.6711 | 0.020 | 3 |
Na2Mo2O7 (mp-25774) | 0.6940 | 0.000 | 3 |
Mn4(PO4)3 (mp-32010) | 0.6753 | 0.142 | 3 |
ZnBiMoO5 (mvc-9191) | 0.5800 | 0.116 | 4 |
ZnBiWO5 (mvc-9217) | 0.5669 | 0.154 | 4 |
CaBiMoO5 (mvc-9212) | 0.6241 | 0.069 | 4 |
CaBiWO5 (mvc-9245) | 0.5812 | 0.131 | 4 |
ZnCu2P2O9 (mvc-9828) | 0.6158 | 0.105 | 4 |
Fe2CuAs2(HO5)2 (mp-764827) | 0.6620 | 0.345 | 5 |
LiMn3P2(HO3)4 (mp-763726) | 0.6492 | 0.479 | 5 |
LiVP2(HO4)2 (mp-763714) | 0.6329 | 0.003 | 5 |
LiMnP2(HO4)2 (mp-781687) | 0.6765 | 0.014 | 5 |
ZnCuNiP2O9 (mvc-8436) | 0.6695 | 0.113 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.6615 | 0.143 | 6 |
LiMnVP2(HO5)2 (mp-766999) | 0.6708 | 0.039 | 6 |
LiVCrP2(HO5)2 (mp-765311) | 0.6819 | 0.013 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6767 | 0.046 | 6 |
LiMnVP2(HO5)2 (mp-765103) | 0.6794 | 0.039 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv Cu_pv As H O |
Final Energy/Atom-5.8877 eV |
Corrected Energy-111.4734 eV
Uncorrected energy = -100.0914 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -111.4734 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)