Final Magnetic Moment5.000 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-1.766 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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 ToFeAsO4 |
Band Gap1.578 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
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SubclassificationNLC†
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 297.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 127.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 171.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 84.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 267.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 127.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 319.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 66.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 191.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 133.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 84.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 84.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 267.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 212.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 339.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 153.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 84.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 223.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 267.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 133.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 66.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 191.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 297.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 92.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 127.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 267.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 228.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 319.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 153.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 66.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 191.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 285.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 169.8 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 308.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 254.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 267.7 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 84.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 184.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 254.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 212.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 191.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 339.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 223.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 114.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 212.3 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 191.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 200.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 229.5 |
BN (mp-984) | <1 1 1> | <0 1 1> | 228.6 |
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 |
---|---|---|---|
FePO4 (mp-767013) | 0.4701 | 0.010 | 3 |
LiAlH4 (mp-27653) | 0.2491 | 0.013 | 3 |
MnPO4 (mp-772265) | 0.4544 | 0.031 | 3 |
FePO4 (mp-566014) | 0.4850 | 0.010 | 3 |
LiIO4 (mp-29473) | 0.1944 | 0.035 | 3 |
LiVPO5 (mp-763544) | 0.5322 | 0.208 | 4 |
Mg2VBiO6 (mvc-16575) | 0.5751 | 0.008 | 4 |
LiMnP2O7 (mp-850138) | 0.5524 | 0.058 | 4 |
Mg2BiAsO6 (mp-561518) | 0.5056 | 0.000 | 4 |
Mg2BiPO6 (mvc-16516) | 0.5840 | 0.001 | 4 |
KNaMn(Si2O5)2 (mp-647442) | 0.7458 | 0.129 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv As O |
Final Energy/Atom-6.3287 eV |
Corrected Energy-174.0585 eV
-174.0585 eV = -151.8899 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)