Basic Information
Formula
FeSb3
MP-ID
mp-971669
Elements
2
Sites
16
Density
7.2705
g/cm³
Volume
384.73
ų
Cell a
7.9358
Å
Cell b
7.9357
Å
Cell c
7.9358
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.67 | 6.4799 | 11.0 | (1,0,0) |
| 13.67 | 6.4798 | 10.9 | (0,0,1) |
| 13.67 | 6.4796 | 10.9 | (0,1,-1) |
| 13.67 | 6.4795 | 11.0 | (1,-1,0) |
| 13.67 | 6.4794 | 10.9 | (0,1,0) |
| 13.67 | 6.4793 | 11.0 | (1,0,-1) |
| 19.37 | 4.5821 | 10.1 | (1,-1,1) |
| 19.37 | 4.5817 | 10.1 | (1,1,-1) |
| 19.37 | 4.5815 | 10.0 | (1,-1,-1) |
| 23.78 | 3.7412 | 4.9 | (1,0,1) |
| 23.78 | 3.7411 | 4.9 | (2,-1,0) |
| 23.78 | 3.7411 | 4.9 | (0,1,-2) |
| 23.78 | 3.7410 | 4.9 | (1,1,0) |
| 23.78 | 3.7410 | 4.9 | (1,-2,1) |
| 23.78 | 3.7410 | 4.9 | (0,1,1) |
| 23.79 | 3.7410 | 4.9 | (2,0,-1) |
| 23.79 | 3.7409 | 4.9 | (1,0,-2) |
| 23.79 | 3.7409 | 4.9 | (1,1,-2) |
| 23.79 | 3.7409 | 4.9 | (0,2,-1) |
| 23.79 | 3.7409 | 4.9 | (2,-1,-1) |
| 23.79 | 3.7409 | 4.9 | (1,-2,0) |
| 27.53 | 3.2399 | 1.1 | (2,0,0) |
| 27.53 | 3.2399 | 1.1 | (0,0,2) |
| 27.53 | 3.2398 | 1.1 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.16701
eV/atom
Energy/atom
-5.38127
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.8202
eV/atom
Volume/atom
24.05
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
3.9818
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.010350
μB/ų
Elastic Properties
KVRH
100.502
GPa
GVRH
47.232
GPa
Young's Modulus E
122.505
GPa
Poisson Ratio ν
0.297
Pugh Ratio K/G
2.128
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.924
Lame λ
69.014
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.641
Family
Binary Alloy
Matrix Element
Sb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971669
Reference Citation
The crystal structure and related material properties of FeSb3 were obtained from the Materials Project database (MP-ID: mp-971669, 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_FeSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93579024
_cell_length_b 7.93565490
_cell_length_c 7.93575776
_cell_angle_alpha 109.47375131
_cell_angle_beta 109.46549116
_cell_angle_gamma 109.47184715
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSb3
_chemical_formula_sum 'Fe4 Sb12'
_cell_volume 384.72751688
_cell_formula_units_Z 4
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 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.50000000 -0.00000000 0.00000000 1.0
Fe Fe2 1 0.00000000 -0.00000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.66313498 0.84191827 0.50504038 1.0
Sb Sb5 1 0.84193693 0.50501983 0.66310979 1.0
Sb Sb6 1 0.50517687 0.66326477 0.84195193 1.0
Sb Sb7 1 0.66321431 0.15801586 0.82125720 1.0
Sb Sb8 1 0.84192051 0.17868533 0.33676139 1.0
Sb Sb9 1 0.15807949 0.82131467 0.66323861 1.0
Sb Sb10 1 0.17881903 0.33690449 0.84193700 1.0
Sb Sb11 1 0.15806307 0.49498017 0.33689021 1.0
Sb Sb12 1 0.33686502 0.15808173 0.49495962 1.0
Sb Sb13 1 0.49482313 0.33673523 0.15804807 1.0
Sb Sb14 1 0.33678569 0.84198414 0.17874280 1.0
Sb Sb15 1 0.82118097 0.66309551 0.15806300 1.0
