Basic Information
Formula
ZrFeSb
MP-ID
mp-961652
Elements
3
Sites
3
Density
7.5643
g/cm³
Volume
59.01
ų
Cell a
4.3701
Å
Cell b
4.3701
Å
Cell c
4.3701
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.95 | 3.5682 | 15.0 | (1,1,1) |
| 28.89 | 3.0901 | 42.8 | (1,1,0) |
| 41.32 | 2.1850 | 100.0 | (2,1,1) |
| 48.88 | 1.8634 | 6.8 | (2,2,1) |
| 51.20 | 1.7841 | 11.6 | (2,2,2) |
| 59.86 | 1.5451 | 16.1 | (2,2,0) |
| 65.88 | 1.4178 | 2.6 | (3,2,2) |
| 67.81 | 1.3819 | 14.9 | (3,2,1) |
| 75.34 | 1.2615 | 31.9 | (3,3,2) |
| 80.81 | 1.1894 | 1.9 | (3,3,3) |
| 89.76 | 1.0925 | 10.5 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.50481
eV/atom
Energy/atom
-7.55371
eV/atom
Energy above Hull
0.0395
eV/atom
Uncorrected Energy
-7.4897
eV/atom
Volume/atom
19.67
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
0.9980
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.016910
μB/ų
Elastic Properties
KVRH
119.495
GPa
GVRH
67.211
GPa
Young's Modulus E
169.798
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.778
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.023
Lame λ
74.688
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.528
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961652
Reference Citation
The crystal structure and related material properties of ZrFeSb were obtained from the Materials Project database (MP-ID: mp-961652, 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_ZrFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37008396
_cell_length_b 4.37008396
_cell_length_c 4.37008396
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeSb
_chemical_formula_sum 'Zr1 Fe1 Sb1'
_cell_volume 59.01390373
_cell_formula_units_Z 1
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
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.75000000 0.75000000 0.75000000 1.0
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1.0
