NbFe2
Traditional Materials TRAMP-ID: mp-1077790 · Space group: Fd-3m (#227)
Basic Information
Formula
NbFe2
MP-ID
mp-1077790
Elements
2
Sites
6
Density
8.2380
g/cm³
Volume
82.48
ų
Cell a
4.8860
Å
Cell b
4.8860
Å
Cell c
4.8860
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.28 | 3.9894 | 2.5 | (1,0,0) |
| 22.28 | 3.9894 | 2.5 | (0,1,0) |
| 22.28 | 3.9894 | 2.5 | (1,1,1) |
| 22.28 | 3.9894 | 2.5 | (0,0,1) |
| 36.79 | 2.4430 | 92.5 | (1,-1,0) |
| 36.79 | 2.4430 | 92.5 | (2,1,1) |
| 36.79 | 2.4430 | 92.5 | (1,0,-1) |
| 36.79 | 2.4430 | 92.5 | (1,2,1) |
| 36.79 | 2.4430 | 92.5 | (0,1,-1) |
| 36.79 | 2.4430 | 92.5 | (1,1,2) |
| 43.43 | 2.0834 | 100.0 | (2,0,1) |
| 43.43 | 2.0834 | 100.0 | (1,-1,-1) |
| 43.43 | 2.0834 | 100.0 | (2,1,0) |
| 43.43 | 2.0834 | 100.0 | (0,2,1) |
| 43.43 | 2.0834 | 100.0 | (2,2,1) |
| 43.43 | 2.0834 | 100.0 | (1,-1,1) |
| 43.43 | 2.0834 | 100.0 | (2,1,2) |
| 43.43 | 2.0834 | 100.0 | (1,2,0) |
| 43.43 | 2.0834 | 100.0 | (1,2,2) |
| 43.43 | 2.0834 | 100.0 | (1,1,-1) |
| 43.43 | 2.0834 | 100.0 | (0,1,2) |
| 43.43 | 2.0834 | 100.0 | (1,0,2) |
| 45.47 | 1.9947 | 74.8 | (2,0,0) |
| 45.47 | 1.9947 | 74.8 | (0,2,0) |
Energy Properties
Formation Energy/atom
-0.13479
eV/atom
Energy/atom
-9.14858
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.8592
eV/atom
Volume/atom
13.75
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
8.9967
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.109080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 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
0.913
Family
Fe-based Alloy
Matrix Element
Fe · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1077790
Reference Citation
The crystal structure and related material properties of NbFe2 were obtained from the Materials Project database (MP-ID: mp-1077790, 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_NbFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88604292
_cell_length_b 4.88603364
_cell_length_c 4.88602281
_cell_angle_alpha 59.99995816
_cell_angle_beta 60.00002102
_cell_angle_gamma 60.00008383
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFe2
_chemical_formula_sum 'Nb2 Fe4'
_cell_volume 82.48109721
_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
Nb Nb0 1 0.74999900 0.75000000 0.75000000 1.0
Nb Nb1 1 0.00000100 -0.00000000 0.00000000 1.0
Fe Fe2 1 0.87500000 0.37500000 0.37500000 1.0
Fe Fe3 1 0.37500000 0.87500000 0.37500000 1.0
Fe Fe4 1 0.37500000 0.37500000 0.87500000 1.0
Fe Fe5 1 0.37500000 0.37500000 0.37500000 1.0
