Nb3Fe

传统材料 TRA

MP-ID: mp-999438 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nb3Fe

MP-ID

mp-999438

Elements

Sites

Density

8.3614

g/cm³

Volume

66.44

Å³

Cell a

5.3403

Cell b

5.3403

Cell c

5.3403

α Angle

138.39

β Angle

138.39

γ Angle

60.30

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
19.22	4.6178	1.7	(1,1,-1)
25.38	3.5088	3.4	(1,0,-1)
37.63	2.3904	1.2	(2,1,-2)
38.83	2.3193	100.0	(2,0,-1)
39.01	2.3089	24.7	(2,2,-2)
47.97	1.8966	26.8	(1,-1,1)
63.47	1.4656	22.4	(3,1,-3)
70.18	1.3411	8.2	(2,-2,0)
70.54	1.3350	16.1	(3,3,-4)
83.21	1.1610	20.4	(3,-1,-2)
83.33	1.1597	10.1	(4,0,-2)
83.79	1.1545	2.5	(4,4,-4)

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Energy Properties

Formation Energy/atom

0.20948

eV/atom

Energy/atom

-9.48401

eV/atom

Energy above Hull

0.2636

eV/atom

Uncorrected Energy

-9.4840

eV/atom

Volume/atom

16.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0524

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.631

Family

Binary Alloy

Matrix Element

Nb · 0.750

Related Tasks

Related computation task IDs (5)

aaadnrrl aaadwnaj aaadybem aaaetryz aaafiufc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999438

Reference Citation

The crystal structure and related material properties of Nb3Fe were obtained from the Materials Project database (MP-ID: mp-999438, 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_Nb3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34025047
_cell_length_b   5.34025047
_cell_length_c   5.34025047
_cell_angle_alpha   138.39444792
_cell_angle_beta   138.39444792
_cell_angle_gamma   60.29941731
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Fe
_chemical_formula_sum   'Nb3 Fe1'
_cell_volume   66.44273775
_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  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb1  1  0.75000000  0.25000000  0.50000000  1.0
  Nb  Nb2  1  0.25000000  0.75000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0

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