Nb2Fe

Traditional Materials TRA

MP-ID: mp-1071283 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Nb2Fe

MP-ID

mp-1071283

Elements

Sites

Density

7.7689

g/cm³

Volume

103.31

Å³

Cell a

5.2668

Cell b

5.2668

Cell c

5.2668

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
20.65	4.3003	29.4	(1,1,1)
34.05	2.6334	14.9	(2,1,1)
40.15	2.2458	100.0	(2,2,1)
42.02	2.1502	56.7	(2,2,2)
48.91	1.8621	13.1	(2,2,0)
53.64	1.7088	6.8	(3,2,2)
60.94	1.5204	4.8	(3,3,2)
65.07	1.4334	30.0	(3,3,3)
71.68	1.3167	27.9	(4,2,2)
75.52	1.2590	5.0	(4,3,2)
81.78	1.1777	1.9	(4,3,1)
85.49	1.1359	10.3	(4,4,3)
86.72	1.1229	20.3	(4,4,2)

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Energy Properties

Formation Energy/atom

0.60936

eV/atom

Energy/atom

-8.94819

eV/atom

Energy above Hull

0.6815

eV/atom

Uncorrected Energy

-8.9482

eV/atom

Volume/atom

17.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6738

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.588

Family

Binary Alloy

Matrix Element

Nb · 0.667

Related Tasks

Related computation task IDs (5)

aaaciyxn aaadwccu aaadxmfw aaaepqmx aaafboek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071283

Reference Citation

The crystal structure and related material properties of Nb2Fe were obtained from the Materials Project database (MP-ID: mp-1071283, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Nb2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26678728
_cell_length_b   5.26678728
_cell_length_c   5.26678728
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Fe
_chemical_formula_sum   'Nb4 Fe2'
_cell_volume   103.30523642
_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  0.62500000  0.62500000  0.12500000  1.0
  Nb  Nb1  1  0.62500000  0.12500000  0.62500000  1.0
  Nb  Nb2  1  0.12500000  0.62500000  0.62500000  1.0
  Nb  Nb3  1  0.62500000  0.62500000  0.62500000  1.0
  Fe  Fe4  1  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0

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