Basic Information
Formula
NbFe3
MP-ID
mp-999389
Elements
2
Sites
4
Density
8.2031
g/cm³
Volume
52.72
ų
Cell a
4.2089
Å
Cell b
4.2089
Å
Cell c
4.2089
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.93 | 3.4365 | 4.7 | (1,1,1) |
| 30.03 | 2.9761 | 2.4 | (1,1,0) |
| 42.98 | 2.1044 | 100.0 | (2,1,1) |
| 50.88 | 1.7947 | 2.3 | (2,2,1) |
| 62.41 | 1.4881 | 15.3 | (2,2,0) |
| 68.74 | 1.3655 | 1.0 | (3,2,2) |
| 78.77 | 1.2150 | 29.8 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.04855
eV/atom
Energy/atom
-8.92639
eV/atom
Energy above Hull
0.0525
eV/atom
Uncorrected Energy
-16.9422
eV/atom
Volume/atom
13.18
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
5.9122
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.112140
μB/ų
Elastic Properties
KVRH
198.022
GPa
GVRH
78.600
GPa
Young's Modulus E
208.247
GPa
Poisson Ratio ν
0.325
Pugh Ratio K/G
2.519
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.359
Lame λ
145.622
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.896
Family
Fe-based Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999389
Reference Citation
The crystal structure and related material properties of NbFe3 were obtained from the Materials Project database (MP-ID: mp-999389, 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_NbFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20887328
_cell_length_b 4.20887328
_cell_length_c 4.20887328
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFe3
_chemical_formula_sum 'Nb1 Fe3'
_cell_volume 52.72086827
_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
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
