material

FeSb

ID:

mp-2619

DOI:

10.17188/1201120


Tags: Iron(III) antimonide Iron antimonide (1/1)

Material Details

Final Magnetic Moment
2.546 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
0.021 eV

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

Energy Above Hull / Atom
0.038 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
8.42 g/cm3

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

Decomposes To
FeSb2 + Fe
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.000 174.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 265.2
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.001 141.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.002 265.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.003 181.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.005 223.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.008 125.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.011 125.6
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.012 112.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.013 55.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.016 322.5
GaTe (mp-542812) <1 0 0> <1 1 1> 0.017 225.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.019 181.5
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.022 322.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.032 201.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.037 265.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.037 181.5
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.038 98.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.047 223.3
Ni (mp-23) <1 0 0> <0 0 1> 0.050 97.7
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.052 174.5
KCl (mp-23193) <1 0 0> <1 0 1> 0.055 122.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.057 265.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.061 83.8
AlN (mp-661) <1 1 1> <1 1 1> 0.062 112.8
Al (mp-134) <1 0 0> <1 0 1> 0.064 49.0
TiO2 (mp-390) <1 1 1> <1 0 0> 0.072 161.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.077 282.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.080 181.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.080 322.5
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.083 98.1
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.085 188.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.088 141.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.088 265.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.093 181.4
CdS (mp-672) <0 0 1> <0 0 1> 0.095 181.5
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.095 49.0
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.098 112.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.102 265.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.103 335.0
AlN (mp-661) <1 1 0> <1 0 0> 0.108 80.6
GaAs (mp-2534) <1 0 0> <1 0 1> 0.111 98.1
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.114 174.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.114 139.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.116 139.6
NaCl (mp-22862) <1 0 0> <1 0 1> 0.133 98.1
C (mp-66) <1 1 1> <1 1 0> 0.134 174.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.135 262.0
Ni (mp-23) <1 1 0> <1 1 0> 0.136 34.9
InP (mp-20351) <1 1 1> <0 0 1> 0.136 181.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 64 66 0 0 0
64 130 66 0 0 0
66 66 208 0 0 0
0 0 0 86 0 0
0 0 0 0 86 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
10.9 -4.3 -2 0 0 0
-4.3 10.9 -2 0 0 0
-2 -2 6.1 0 0 0
0 0 0 11.6 0 0
0 0 0 0 11.6 0
0 0 0 0 0 30.4
Shear Modulus GV
59 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
1.08
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Sb
Final Energy/Atom
-6.2718 eV
Corrected Energy
-25.0873 eV
-25.0873 eV = -25.0873 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53971
  • 633396
  • 53535

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)