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AlFe2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-985579 · Space group: P6/mmm (#191)

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
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 16)
2θd (Å)Ihkl
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)
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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.
2.558
GPa
Ductility
Brittle
Anisotropy
7.744
Lame λ
114.570
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.846
Family
Fe-based Alloy
Matrix Element
Fe · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
7.7440
Homogeneous Poisson ν
0.3480
Debye Temperature
412.2
K
Sound Velocity
3,222.4
m/s
Homogeneity
0.3480

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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