NbFeSb
Elasticity Data ELAMP-ID: mp-9437 · Space group: F-43m (#216)
Basic Information
Formula
NbFeSb
MP-ID
mp-9437
Elements
3
Sites
3
Density
8.5672
g/cm³
Volume
52.43
ų
Cell a
4.2012
Å
Cell b
4.2012
Å
Cell c
4.2012
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
Yes
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.98 | 3.4302 | 14.6 | (1,0,0) |
| 30.08 | 2.9707 | 44.1 | (1,1,0) |
| 43.06 | 2.1006 | 100.0 | (1,0,-1) |
| 50.98 | 1.7914 | 5.8 | (1,1,-1) |
| 53.42 | 1.7151 | 11.7 | (2,0,0) |
| 62.53 | 1.4853 | 10.6 | (2,0,2) |
| 62.53 | 1.4853 | 5.3 | (2,2,0) |
| 68.89 | 1.3630 | 2.2 | (2,0,-1) |
| 70.94 | 1.3285 | 2.5 | (2,-1,1) |
| 70.94 | 1.3285 | 10.0 | (2,1,-1) |
| 70.94 | 1.3285 | 2.5 | (1,2,-1) |
| 78.94 | 1.2128 | 21.2 | (2,-1,-1) |
| 78.94 | 1.2128 | 10.6 | (3,1,0) |
| 84.79 | 1.1434 | 1.1 | (2,-1,2) |
Energy Properties
Formation Energy/atom
-0.40207
eV/atom
Energy/atom
-7.96885
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.8552
eV/atom
Volume/atom
17.48
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.527
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
164.016
GPa
GVRH
80.125
GPa
Young's Modulus E
206.714
GPa
Poisson Ratio ν
0.290
Pugh Ratio K/G
2.047
Vickers Hardness Est.
8.239
GPa
Ductility
Brittle
Anisotropy
0.274
Lame λ
110.599
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2740
Homogeneous Poisson ν
0.2900
Debye Temperature
391.3
K
Sound Velocity
3,411.6
m/s
Homogeneity
0.2900
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9437
Reference Citation
The crystal structure and related material properties of NbFeSb were obtained from the Materials Project database (MP-ID: mp-9437, 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_NbFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20116390
_cell_length_b 4.20116377
_cell_length_c 4.20116406
_cell_angle_alpha 59.99999773
_cell_angle_beta 59.99999876
_cell_angle_gamma 60.00000742
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeSb
_chemical_formula_sum 'Nb1 Fe1 Sb1'
_cell_volume 52.43169451
_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
Nb Nb0 1 0.00000000 -0.00000000 0.00000000 1.0
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1.0
Sb Sb2 1 0.50000000 0.50000000 0.50000000 1.0
