AlFe2

传统材料 TRA

MP-ID: mp-31184 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

AlFe2

MP-ID

mp-31184

Elements

Sites

Density

6.1177

g/cm³

Volume

75.28

Å³

Cell a

4.7395

Cell b

4.7395

Cell c

4.7395

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-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 10)

2θ	d (Å)	I	hkl
22.98	3.8698	54.7	(1,1,1)
37.97	2.3697	9.8	(2,1,1)
44.85	2.0209	100.0	(2,2,1)
46.96	1.9349	65.7	(2,2,2)
54.78	1.6757	17.5	(2,2,0)
60.18	1.5377	9.6	(3,1,1)
68.59	1.3682	3.4	(3,1,0)
73.40	1.2899	27.7	(3,3,3)
81.18	1.1849	26.5	(4,2,2)
85.76	1.1330	6.3	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.10484

eV/atom

Energy/atom

-7.00005

eV/atom

Energy above Hull

0.1367

eV/atom

Uncorrected Energy

-7.0001

eV/atom

Volume/atom

12.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9560

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.092400

μB/Å³

Elastic Properties

K_VRH

131.215

GPa

G_VRH

47.246

GPa

Young's Modulus E

126.549

GPa

Poisson Ratio ν

0.339

Pugh Ratio K/G

2.777

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.085

Lame λ

99.718

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.821

Family

Fe-based Alloy

Matrix Element

Fe · 0.667

Related Tasks

Related computation task IDs (5)

aaadonko aaadwamg aaadynqn aaaesopu aaafblas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31184

Reference Citation

The crystal structure and related material properties of AlFe2 were obtained from the Materials Project database (MP-ID: mp-31184, 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_AlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73947512
_cell_length_b   4.73947512
_cell_length_c   4.73947512
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2
_chemical_formula_sum   'Al2 Fe4'
_cell_volume   75.27933029
_cell_formula_units_Z   2
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  0.75000000  0.75000000  0.75000000  1.0
  Al  Al1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.12500000  0.62500000  0.12500000  1.0
  Fe  Fe3  1  0.12500000  0.12500000  0.62500000  1.0
  Fe  Fe4  1  0.62500000  0.12500000  0.12500000  1.0
  Fe  Fe5  1  0.12500000  0.12500000  0.12500000  1.0

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