Basic Information
Formula
AlFe2
MP-ID
mp-985579
Elements
2
Sites
3
Density
6.0934
g/cm³
Volume
37.79
ų
Cell a
4.1349
Å
Cell b
4.1349
Å
Cell c
2.5522
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.86 | 3.5810 | 10.8 | (1,-1,0,0) |
| 24.86 | 3.5810 | 21.6 | (1,0,-1,0) |
| 35.16 | 2.5522 | 35.2 | (0,0,0,1) |
| 43.55 | 2.0784 | 100.0 | (1,0,-1,1) |
| 43.79 | 2.0675 | 93.1 | (2,-1,-1,0) |
| 43.79 | 2.0675 | 46.5 | (1,1,-2,0) |
| 51.01 | 1.7905 | 4.1 | (2,0,-2,0) |
| 57.35 | 1.6065 | 45.1 | (2,-1,-1,1) |
| 63.47 | 1.4658 | 30.3 | (2,0,-2,1) |
| 69.44 | 1.3535 | 1.8 | (3,-1,-2,0) |
| 74.33 | 1.2761 | 8.6 | (0,0,0,2) |
| 79.78 | 1.2021 | 1.7 | (1,0,-1,2) |
| 80.29 | 1.1957 | 19.7 | (3,-1,-2,1) |
| 80.29 | 1.1957 | 9.8 | (2,1,-3,1) |
| 80.46 | 1.1937 | 6.8 | (3,-3,0,0) |
| 80.46 | 1.1937 | 13.6 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-0.14134
eV/atom
Energy/atom
-7.03654
eV/atom
Energy above Hull
0.1002
eV/atom
Uncorrected Energy
-7.0365
eV/atom
Volume/atom
12.60
ų
c/a Ratio
0.6172
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.4778
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.118490
μB/ų
Elastic Properties
KVRH
147.957
GPa
GVRH
50.081
GPa
Young's Modulus E
135.010
GPa
Poisson Ratio ν
0.348
Pugh Ratio K/G
2.954
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
7.744
Lame λ
114.570
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
A
Score
0.846
Family
Fe-based Alloy
Matrix Element
Fe · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985579
Reference Citation
The crystal structure and related material properties of AlFe2 were obtained from the Materials Project database (MP-ID: mp-985579, 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_AlFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13492244
_cell_length_b 4.13492244
_cell_length_c 2.55220200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000700
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe2
_chemical_formula_sum 'Al1 Fe2'
_cell_volume 37.79030358
_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 0.66666700 0.33333300 0.50000000 1.0
Fe Fe2 1 0.33333300 0.66666700 0.50000000 1.0
