material

FeSb2
ID:

mp-20714
DOI:

10.17188/1195876

Tags: High pressure experimental phase Iron antimonide (1/2) Seinaejokite Iron antimony (1/2)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.015 eV

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

Energy Above Hull / Atom
0.005 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
8.05 g/cm3

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

Decomposes To
FeSb3 + 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 15003 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.007 94.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.008 94.7
Ge (mp-32) <1 0 0> <0 0 1> 0.015 132.5
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.015 236.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.021 132.5
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.024 277.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.031 208.3
Ge (mp-32) <1 1 0> <0 0 1> 0.038 94.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.039 132.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.040 94.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.047 56.8
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.050 142.7
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.052 199.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.078 37.9
TePb (mp-19717) <1 0 0> <0 1 0> 0.080 42.7
LaF3 (mp-905) <1 0 0> <0 1 0> 0.082 106.8
SiC (mp-8062) <1 0 0> <0 1 0> 0.093 170.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.093 94.7
GaAs (mp-2534) <1 1 0> <0 0 1> 0.095 94.7
GaTe (mp-542812) <1 0 0> <0 1 1> 0.097 314.0
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.108 210.8
BN (mp-984) <0 0 1> <0 0 1> 0.114 37.9
Al (mp-134) <1 1 1> <0 0 1> 0.114 56.8
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.122 106.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.126 302.9
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.130 284.0
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.136 341.7
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.137 199.8
Ag (mp-124) <1 0 0> <0 1 0> 0.138 85.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.138 18.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.139 18.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.143 94.7
BN (mp-984) <1 0 0> <0 1 0> 0.145 234.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.152 208.3
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.164 256.3
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.166 43.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.167 56.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.172 56.8
GaN (mp-804) <1 1 0> <0 0 1> 0.183 265.1
WS2 (mp-224) <1 1 1> <0 1 0> 0.185 234.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.188 18.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.196 246.1
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.200 213.6
BN (mp-984) <1 1 0> <0 0 1> 0.201 132.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.209 56.8
TiO2 (mp-390) <1 1 1> <1 1 1> 0.213 330.9
CdS (mp-672) <1 1 0> <1 0 1> 0.217 253.0
Cu (mp-30) <1 0 0> <0 1 0> 0.225 106.8
GaN (mp-804) <1 0 0> <0 1 0> 0.226 85.4
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.231 283.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
178 64 70 0 0 0
64 215 28 0 0 0
70 28 108 0 0 0
0 0 0 39 0 0
0 0 0 0 78 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
8.2 -1.8 -4.9 0 0 0
-1.8 5.2 -0.2 0 0 0
-4.9 -0.2 12.5 0 0 0
0 0 0 25.7 0 0
0 0 0 0 12.8 0
0 0 0 0 0 10.8
Shear Modulus GV
64 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
1.11
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSnCl3 (mp-998591) 0.6459 0.008 3
FeSbAs (mp-988996) 0.4827 0.024 3
InBiO3 (mp-556892) 0.6827 0.029 3
FeAgTe2 (mp-29659) 0.6269 0.301 3
TiFeH2 (mp-1079106) 0.6636 0.135 3
LiMnOF2 (mp-765319) 0.7464 0.107 4
Li6AlFeO6 (mp-779415) 0.6920 0.110 4
Li6AlCrO6 (mp-770562) 0.6912 0.122 4
LiMnOF2 (mp-766924) 0.6447 0.097 4
CoSb2 (mp-9835) 0.2882 0.011 2
FeSb2 (mp-20714) 0.1668 0.005 2
CoAs2 (mp-1018672) 0.4080 0.019 2
P2Os (mp-2319) 0.4446 0.000 2
CrSb2 (mp-22498) 0.3628 0.307 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Sb
Final Energy/Atom
-5.5912 eV
Corrected Energy
-33.5474 eV
-33.5474 eV = -33.5474 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 186627
  • 186625
  • 90398
  • 15003
  • 76119
  • 186621
  • 186634
  • 186633
  • 186630
  • 633381
  • 42604
  • 151397
  • 186624
  • 42084
  • 633380
  • 42722
  • 186628
  • 633384
  • 186626
  • 186622
  • 186632
  • 186623
  • 186631
  • 186629
  • 41727
  • 633391
  • 633394
  • 186635
  • 633389
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron antimonide (1/2)

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)