NbFe3

传统材料 TRA

MP-ID: mp-999391 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

NbFe3

MP-ID

mp-999391

Elements

Sites

Density

8.1795

g/cm³

Volume

52.87

Å³

Cell a

3.5720

Cell b

3.5720

Cell c

4.8531

α Angle

111.59

β Angle

111.59

γ Angle

90.00

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 11)

2θ	d (Å)	I	hkl
21.44	4.1440	2.6	(0,0,1)
27.19	3.2803	5.8	(1,0,-1)
35.54	2.5258	1.4	(1,1,-1)
41.31	2.1853	1.9	(1,0,-2)
41.89	2.1567	100.0	(1,1,-2)
43.69	2.0720	22.0	(0,0,2)
51.14	1.7860	27.0	(2,0,-1)
58.88	1.5686	1.4	(2,1,-2)
69.48	1.3528	20.1	(2,0,-3)
75.24	1.2629	7.9	(2,2,-2)
79.00	1.2119	13.7	(1,1,-4)

Get direct link

Energy Properties

Formation Energy/atom

0.02958

eV/atom

Energy/atom

-8.84826

eV/atom

Energy above Hull

0.1307

eV/atom

Uncorrected Energy

-8.8483

eV/atom

Volume/atom

13.22

Å³

c/a Ratio

1.3587

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7143

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.108070

μB/Å³

Elastic Properties

Elastic data not available

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

Score

0.844

Family

Fe-based Alloy

Matrix Element

Fe · 0.750

Related Tasks

Related computation task IDs (5)

aaacityl aaadwnwq aaadybzz aaaetsmi aaafsjlb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999391

Reference Citation

The crystal structure and related material properties of NbFe3 were obtained from the Materials Project database (MP-ID: mp-999391, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NbFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57197400
_cell_length_b   3.57197400
_cell_length_c   4.85304914
_cell_angle_alpha   111.59314913
_cell_angle_beta   111.59314913
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe3
_chemical_formula_sum   'Nb1 Fe3'
_cell_volume   52.87305911
_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  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe2  1  0.25000000  0.75000000  0.50000000  1.0
  Fe  Fe3  1  0.75000000  0.25000000  0.50000000  1.0

Get direct link