Nb3Fe

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999395 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Nb3Fe

MP-ID

mp-999395

Elements

Sites

Density

8.5597

g/cm³

Volume

64.90

Å³

Cell a

4.5109

Cell b

4.5109

Cell c

4.5109

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-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 7)

2θ	d (Å)	I	hkl
24.16	3.6831	2.8	(1,1,1)
27.97	3.1897	1.5	(1,1,0)
39.97	2.2554	100.0	(2,1,1)
47.26	1.9234	1.4	(2,2,1)
57.81	1.5948	16.3	(2,2,0)
72.60	1.3022	32.1	(3,3,2)
86.25	1.1277	10.2	(4,2,2)

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Energy Properties

Formation Energy/atom

0.03074

eV/atom

Energy/atom

-9.66275

eV/atom

Energy above Hull

0.0848

eV/atom

Uncorrected Energy

-9.6628

eV/atom

Volume/atom

16.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2124

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003270

μB/Å³

Elastic Properties

K_VRH

187.538

GPa

G_VRH

75.731

GPa

Young's Modulus E

200.240

GPa

Poisson Ratio ν

0.322

Pugh Ratio K/G

2.476

Vickers Hardness Est.

5.702

GPa

Ductility

Brittle

Anisotropy

0.382

Lame λ

137.051

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3820

Homogeneous Poisson ν

0.3220

Debye Temperature

391.7

Sound Velocity

3,331.8

m/s

Homogeneity

0.3220

Related Tasks

Related computation task IDs (5)

aaaciqxc aaadctql aaaduojg aaaetseo aaafckwf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999395

Reference Citation

The crystal structure and related material properties of Nb3Fe were obtained from the Materials Project database (MP-ID: mp-999395, 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_Nb3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51087599
_cell_length_b   4.51087599
_cell_length_c   4.51087599
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Fe
_chemical_formula_sum   'Nb3 Fe1'
_cell_volume   64.90343245
_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  0.50000000  1.0
  Nb  Nb1  1  0.75000000  0.75000000  0.75000000  1.0
  Nb  Nb2  1  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0

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