Final Magnetic Moment4.978 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-2.293 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe(SbO3)2 + Fe3(P2O7)2 + SbPO4 |
Band Gap1.392 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
Crystal Systemmonoclinic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 307.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 262.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 138.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 254.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 138.2 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 232.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 276.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 203.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 152.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 232.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 246.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 254.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 276.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 307.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 276.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 246.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 138.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 141.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 69.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 172.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 212.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 232.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 310.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 103.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 276.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 207.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 212.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 241.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 207.2 |
BN (mp-984) | <1 1 0> | <0 1 1> | 307.9 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 232.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 212.8 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 307.9 |
MoS2 (mp-1434) | <1 1 0> | <1 0 -1> | 232.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 172.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 103.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 241.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 69.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 138.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 138.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 345.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 174.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 307.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 172.7 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.35321 | 0.08301 | 0.28118 | 0.00000 | -0.15109 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.31466 | 0.00000 | 0.66186 |
0.12150 | 0.04560 | 0.12134 | 0.00000 | -0.00438 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.73285 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.96 | 0.00 | 0.10 |
0.00 | 4.03 | 0.00 |
0.10 | 0.00 | 3.95 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.25 | 0.00 | 1.58 |
0.00 | 37.23 | 0.00 |
1.58 | 0.00 | 12.74 |
Polycrystalline dielectric constant
εpoly∞
3.98
|
Polycrystalline dielectric constant
εpoly
20.74
|
Refractive Index n1.99 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnPO4 (mp-771363) | 0.4772 | 0.025 | 3 |
Mn6P7O24 (mp-704266) | 0.5530 | 0.003 | 3 |
CrPO4 (mp-540393) | 0.5596 | 0.123 | 3 |
Co2P3O10 (mp-25658) | 0.5419 | 0.123 | 3 |
Cr2P3O10 (mp-31635) | 0.5524 | 0.057 | 3 |
TiMn(PO4)2 (mp-775663) | 0.4454 | 0.030 | 4 |
TiMn3(PO4)4 (mp-772362) | 0.4276 | 0.022 | 4 |
FeSb(PO4)2 (mp-861596) | 0.3238 | 0.062 | 4 |
FeTe(PO4)2 (mp-849683) | 0.2244 | 0.032 | 4 |
VSb3(PO4)4 (mp-775029) | 0.2090 | 0.112 | 4 |
MnFeCo(PO4)3 (mp-764392) | 0.4815 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.4958 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764383) | 0.4562 | 0.038 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.4669 | 0.033 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.4662 | 0.023 | 5 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7414 | 0.081 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv Sb P O |
Final Energy/Atom-6.7803 eV |
Corrected Energy-175.9757 eV
Uncorrected energy = -162.7277 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Corrected energy = -175.9757 eV
|
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)