AlFe2Ni

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31186 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

AlFe2Ni

MP-ID

mp-31186

Elements

Sites

Density

6.9449

g/cm³

Volume

47.19

Å³

Cell a

4.0562

Cell b

4.0562

Cell c

4.0562

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
26.92	3.3119	9.0	(1,0,0)
31.18	2.8682	2.2	(1,1,0)
44.68	2.0281	100.0	(2,1,1)
52.94	1.7296	3.8	(2,2,1)
65.04	1.4341	15.0	(2,2,0)
71.72	1.3160	1.4	(3,2,2)
82.35	1.1709	29.2	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.09435

eV/atom

Energy/atom

-6.71079

eV/atom

Energy above Hull

0.2351

eV/atom

Uncorrected Energy

-6.7108

eV/atom

Volume/atom

11.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2439

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.089930

μB/Å³

Elastic Properties

K_VRH

133.148

GPa

G_VRH

1,386.228

GPa

Young's Modulus E

930.272

GPa

Poisson Ratio ν

-0.664

Pugh Ratio K/G

0.096

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.943

Lame λ

-791.004

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Fe-based Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (5)

aaadmrus aaadrnbd aaadycwk aaaeuloe aaafbyuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31186

Reference Citation

The crystal structure and related material properties of AlFe2Ni were obtained from the Materials Project database (MP-ID: mp-31186, 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_AlFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05623461
_cell_length_b   4.05623461
_cell_length_c   4.05623461
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Ni
_chemical_formula_sum   'Al1 Fe2 Ni1'
_cell_volume   47.19045903
_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
  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe2  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.50000000  1.0

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