material

FeSbO4

ID:

mp-674490


Material Details

Final Magnetic Moment
5.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.930 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
5.79 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.004 eV

In 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.

Space Group

Hermann Mauguin
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 0 0> <1 1 0> 0.024 147.2
Cu (mp-30) <1 1 0> <1 0 1> 0.032 147.4
InP (mp-20351) <1 0 0> <1 1 0> 0.033 176.6
BN (mp-984) <0 0 1> <0 1 0> 0.035 81.7
AlN (mp-661) <0 0 1> <0 1 0> 0.041 102.1
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.047 117.7
InSb (mp-20012) <1 1 1> <0 1 0> 0.051 306.4
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.051 310.3
CdTe (mp-406) <1 1 1> <0 1 0> 0.065 306.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.067 266.0
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.077 195.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.078 294.3
Si (mp-149) <1 1 0> <1 1 0> 0.083 294.3
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.089 97.6
Te2W (mp-22693) <1 1 0> <0 1 0> 0.091 224.7
C (mp-48) <0 0 1> <0 1 1> 0.093 146.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 1 1> 0.098 195.2
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.101 195.2
PbSe (mp-2201) <1 0 0> <1 1 0> 0.102 117.7
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.103 183.8
NaCl (mp-22862) <1 1 0> <0 1 0> 0.108 183.8
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.110 266.0
CdSe (mp-2691) <1 1 0> <0 1 0> 0.112 163.4
SiC (mp-8062) <1 1 0> <0 1 0> 0.112 81.7
TePb (mp-19717) <1 1 0> <0 1 0> 0.119 61.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.122 266.0
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.125 122.5
Al (mp-134) <1 1 0> <0 1 0> 0.126 183.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.128 163.4
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.135 183.8
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.138 163.4
CdS (mp-672) <1 1 0> <1 0 1> 0.141 49.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.146 206.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.146 190.7
GaSb (mp-1156) <1 0 0> <1 1 0> 0.150 117.7
InAs (mp-20305) <1 1 0> <0 1 0> 0.152 163.4
Al (mp-134) <1 1 1> <0 1 1> 0.154 195.2
Au (mp-81) <1 0 0> <1 1 0> 0.156 88.3
PbSe (mp-2201) <1 1 0> <0 1 0> 0.160 163.4
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.162 183.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.169 29.4
MgO (mp-1265) <1 1 1> <0 1 0> 0.182 285.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.194 63.6
CdSe (mp-2691) <1 0 0> <1 1 0> 0.195 117.7
SiC (mp-7631) <1 0 0> <0 1 0> 0.200 143.0
TiO2 (mp-390) <1 1 0> <0 0 1> 0.216 266.0
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.218 266.0
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.219 206.0
TiO2 (mp-390) <1 0 1> <1 1 1> 0.222 159.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.222 176.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCrO4 (mp-690470) 0.0605 0.047 3
LiV2F6 (mp-559701) 0.0913 0.000 3
Cr2TeO6 (mp-24917) 0.1018 0.000 3
CrSbO4 (mp-690095) 0.0836 0.000 3
Mg(BiO3)2 (mp-28447) 0.0818 0.000 3
Ta2CrNO5 (mp-782717) 0.2075 0.075 4
LiFe3(OF3)2 (mp-779990) 0.2218 0.014 4
LiV3(OF3)2 (mp-868491) 0.1931 0.044 4
LiCo3(OF3)2 (mp-850982) 0.2073 0.086 4
Ta2CrNO5 (mp-849504) 0.2059 0.072 4
CoF2 (mp-556520) 0.0658 0.000 2
NiF2 (mp-559798) 0.0698 0.000 2
MgH2 (mp-23710) 0.0586 0.000 2
TeO2 (mp-2237) 0.0604 0.222 2
HfO2 (mp-776532) 0.0695 0.025 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv Sb O
Final Energy/Atom
-6.3904 eV
Corrected Energy
-43.8848 eV
-43.8848 eV = -38.3427 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 2.7330 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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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)