Basic Information
Formula
Al3Fe
MP-ID
mp-984873
Elements
2
Sites
8
Density
4.1513
g/cm³
Volume
109.43
ų
Cell a
5.3750
Å
Cell b
5.3750
Å
Cell c
4.3739
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.07 | 4.6549 | 11.0 | (1,0,-1,0) |
| 27.99 | 3.1875 | 16.8 | (1,0,-1,1) |
| 33.34 | 2.6875 | 2.7 | (1,1,-2,0) |
| 33.34 | 2.6875 | 5.4 | (2,-1,-1,0) |
| 38.69 | 2.3274 | 24.6 | (2,0,-2,0) |
| 41.28 | 2.1869 | 27.2 | (0,0,0,2) |
| 44.07 | 2.0547 | 100.0 | (2,0,-2,1) |
| 45.84 | 1.9794 | 2.1 | (1,0,-1,2) |
| 54.06 | 1.6963 | 3.5 | (2,-1,-1,2) |
| 56.37 | 1.6323 | 1.9 | (2,1,-3,1) |
| 56.37 | 1.6323 | 3.8 | (3,-1,-2,1) |
| 57.86 | 1.5938 | 14.3 | (2,0,-2,2) |
| 70.02 | 1.3437 | 5.2 | (2,2,-4,0) |
| 70.02 | 1.3437 | 10.4 | (4,-2,-2,0) |
| 75.06 | 1.2655 | 1.1 | (3,0,-3,2) |
| 77.21 | 1.2356 | 17.7 | (2,0,-2,3) |
| 82.98 | 1.1637 | 1.6 | (4,0,-4,0) |
| 84.65 | 1.1449 | 6.1 | (2,2,-4,2) |
| 84.65 | 1.1449 | 12.2 | (4,-2,-2,2) |
| 86.55 | 1.1246 | 8.6 | (4,0,-4,1) |
| 86.55 | 1.1246 | 4.3 | (4,-4,0,1) |
| 86.74 | 1.1226 | 1.4 | (3,-1,-2,3) |
| 89.66 | 1.0935 | 2.7 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.15406
eV/atom
Energy/atom
-5.08075
eV/atom
Energy above Hull
0.1727
eV/atom
Uncorrected Energy
-5.0808
eV/atom
Volume/atom
13.68
ų
c/a Ratio
0.8137
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5928
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005420
μB/ų
Elastic Properties
KVRH
119.201
GPa
GVRH
55.328
GPa
Young's Modulus E
143.744
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.154
Vickers Hardness Est.
5.524
GPa
Ductility
Brittle
Anisotropy
0.360
Lame λ
82.316
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.750
Element Family
PostTransition-Noble
Solute Fraction
0.250
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3600
Homogeneous Poisson ν
0.2990
Debye Temperature
507.4
K
Sound Velocity
4,077.3
m/s
Homogeneity
0.2990
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984873
Reference Citation
The crystal structure and related material properties of Al3Fe were obtained from the Materials Project database (MP-ID: mp-984873, 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_Al3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37497534
_cell_length_b 5.37497534
_cell_length_c 4.37384900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999189
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Fe
_chemical_formula_sum 'Al6 Fe2'
_cell_volume 109.43277323
_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 0.17130300 0.34260700 0.25000000 1.0
Al Al1 1 0.65739300 0.82869700 0.25000000 1.0
Al Al2 1 0.17130300 0.82869700 0.25000000 1.0
Al Al3 1 0.82869700 0.65739300 0.75000000 1.0
Al Al4 1 0.34260700 0.17130300 0.75000000 1.0
Al Al5 1 0.82869700 0.17130300 0.75000000 1.0
Fe Fe6 1 0.33333300 0.66666700 0.75000000 1.0
Fe Fe7 1 0.66666700 0.33333300 0.25000000 1.0
