FeSb2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1072181 · Space group: I4/mcm (#140)
Basic Information
Formula
FeSb2
MP-ID
mp-1072181
Elements
2
Sites
6
Density
8.2446
g/cm³
Volume
120.59
ų
Cell a
5.4111
Å
Cell b
5.4111
Å
Cell c
5.4111
Å
α Angle
106.09
°
β Angle
106.09
°
γ Angle
116.46
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.42 | 3.2529 | 4.2 | (1,-1,1) |
| 31.40 | 2.8491 | 16.2 | (1,1,-1) |
| 34.62 | 2.5913 | 100.0 | (1,0,1) |
| 37.12 | 2.4222 | 18.6 | (1,1,0) |
| 39.16 | 2.3002 | 6.8 | (0,0,2) |
| 42.16 | 2.1432 | 25.9 | (2,0,0) |
| 44.01 | 2.0573 | 25.2 | (1,-1,2) |
| 55.06 | 1.6679 | 3.4 | (2,0,1) |
| 56.59 | 1.6265 | 1.0 | (2,-2,2) |
| 57.99 | 1.5905 | 22.0 | (2,1,0) |
| 60.36 | 1.5335 | 5.0 | (0,0,3) |
| 60.92 | 1.5207 | 17.1 | (2,-1,2) |
| 64.00 | 1.4548 | 3.5 | (1,-1,3) |
| 65.53 | 1.4245 | 5.0 | (2,2,-2) |
| 66.16 | 1.4125 | 7.8 | (3,-1,1) |
| 69.63 | 1.3503 | 16.7 | (1,1,2) |
| 78.87 | 1.2137 | 8.1 | (3,0,1) |
| 79.07 | 1.2111 | 1.6 | (2,2,0) |
| 81.43 | 1.1818 | 9.1 | (2,-1,3) |
| 82.33 | 1.1712 | 7.6 | (3,1,0) |
| 82.91 | 1.1645 | 2.8 | (3,-1,2) |
| 87.41 | 1.1158 | 2.7 | (1,-1,4) |
Energy Properties
Formation Energy/atom
0.03545
eV/atom
Energy/atom
-5.54056
eV/atom
Energy above Hull
0.1915
eV/atom
Uncorrected Energy
-5.4126
eV/atom
Volume/atom
20.10
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.2238
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.035030
μB/ų
Elastic Properties
KVRH
65.924
GPa
GVRH
24.115
GPa
Young's Modulus E
64.482
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.734
Vickers Hardness Est.
0.969
GPa
Ductility
Brittle
Anisotropy
2.069
Lame λ
49.847
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.495
Family
Binary Alloy
Matrix Element
Sb · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.0690
Homogeneous Poisson ν
0.3370
Debye Temperature
210.1
K
Sound Velocity
1,919.5
m/s
Homogeneity
0.3370
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1072181
Reference Citation
The crystal structure and related material properties of FeSb2 were obtained from the Materials Project database (MP-ID: mp-1072181, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41112965
_cell_length_b 5.41112965
_cell_length_c 5.41112965
_cell_angle_alpha 106.09461106
_cell_angle_beta 106.09461106
_cell_angle_gamma 116.45862433
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSb2
_chemical_formula_sum 'Fe2 Sb4'
_cell_volume 120.59047447
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe1 1 0.75000000 0.75000000 0.00000000 1.0
Sb Sb2 1 0.16439200 0.66439200 0.82878300 1.0
Sb Sb3 1 0.83560800 0.33560800 0.17121700 1.0
Sb Sb4 1 0.33560800 0.16439200 0.50000000 1.0
Sb Sb5 1 0.66439200 0.83560800 0.50000000 1.0
