NbFe3

Traditional Materials TRA

MP-ID: mp-1065741 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

NbFe3

MP-ID

mp-1065741

Elements

Sites

Density

8.3553

g/cm³

Volume

51.76

Å³

Cell a

3.7268

Cell b

3.7268

Cell c

3.7268

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
23.88	3.7268	6.1	(1,0,0)
34.02	2.6352	4.9	(1,1,0)
41.99	2.1517	100.0	(1,1,1)
48.88	1.8634	47.0	(2,0,0)
55.10	1.6667	2.6	(2,1,0)
60.89	1.5215	2.0	(2,1,1)
71.62	1.3176	27.6	(2,2,0)
76.72	1.2423	1.3	(2,2,1)
86.64	1.1237	32.7	(3,1,1)

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Energy Properties

Formation Energy/atom

0.03402

eV/atom

Energy/atom

-8.84382

eV/atom

Energy above Hull

0.1351

eV/atom

Uncorrected Energy

-8.8438

eV/atom

Volume/atom

12.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6687

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.090200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.841

Family

Fe-based Alloy

Matrix Element

Fe · 0.750

Related Tasks

Related computation task IDs (5)

aaaciqta aaaddeqg aaadwmdv aaaettyz aaafsihy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1065741

Reference Citation

The crystal structure and related material properties of NbFe3 were obtained from the Materials Project database (MP-ID: mp-1065741, 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_NbFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72677200
_cell_length_b   3.72677200
_cell_length_c   3.72677200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe3
_chemical_formula_sum   'Nb1 Fe3'
_cell_volume   51.76050104
_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  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.50000000  1.0

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