Navigation

HEAS Data Platform · Materials Science Database

Al6Fe

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-570001 · Space group: Cmcm (#63)

Basic Information

Formula
Al6Fe
MP-ID
mp-570001
Elements
2
Sites
14
Density
3.5362
g/cm³
Volume
204.49
ų
Cell a
4.8755
Å
Cell b
4.8755
Å
Cell c
8.6881
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
98.06
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.38 4.8274 54.8 (1,0,0)
20.44 4.3441 19.8 (0,0,2)
21.05 4.2198 13.6 (1,0,1)
24.18 3.6812 15.4 (1,-1,0)
27.62 3.2291 31.5 (1,0,2)
27.91 3.1968 10.5 (1,1,0)
29.78 3.0002 5.1 (1,1,1)
31.86 2.8085 11.2 (1,-1,2)
34.84 2.5748 11.0 (1,1,2)
36.17 2.4834 24.7 (1,0,3)
37.25 2.4137 6.1 (2,0,0)
38.72 2.3256 3.6 (2,0,1)
40.73 2.2154 58.5 (2,-1,1)
41.58 2.1720 26.7 (0,0,4)
42.10 2.1463 36.0 (1,1,3)
42.86 2.1099 91.9 (2,0,2)
44.24 2.0472 51.9 (2,1,0)
44.72 2.0266 100.0 (2,-1,2)
45.52 1.9926 23.0 (2,1,1)
45.81 1.9808 52.9 (1,0,4)
48.67 1.8707 6.0 (1,-1,4)
49.14 1.8542 14.7 (2,0,3)
49.20 1.8518 1.5 (2,1,2)
49.52 1.8406 8.4 (2,-2,0)
Get direct link

Energy Properties

Formation Energy/atom
-0.19584
eV/atom
Energy/atom
-4.61634
eV/atom
Energy above Hull
0.0025
eV/atom
Uncorrected Energy
-7.9664
eV/atom
Volume/atom
14.61
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
105.110
GPa
GVRH
57.151
GPa
Young's Modulus E
145.146
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.839
Vickers Hardness Est.
7.454
GPa
Ductility
Brittle
Anisotropy
0.644
Lame λ
67.009
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.857
Element Family
N/A
Solute Fraction
0.143
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.832
Family
Al-based Alloy
Matrix Element
Al · 0.857

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6440
Homogeneous Poisson ν
0.2700
Debye Temperature
544.7
K
Sound Velocity
4,473.7
m/s
Homogeneity
0.2700

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-570001
Reference Citation

The crystal structure and related material properties of Al6Fe were obtained from the Materials Project database (MP-ID: mp-570001, 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_Al6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87554413
_cell_length_b   4.87554422
_cell_length_c   8.68812478
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.05724294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al6Fe
_chemical_formula_sum   'Al12 Fe2'
_cell_volume   204.48611132
_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  0.67671808  0.32322525  0.50000247  1.0
  Al  Al1  1  0.14726867  0.14726867  0.09882696  1.0
  Al  Al2  1  0.67677475  0.32328292  0.00000247  1.0
  Al  Al3  1  0.85278106  0.85278106  0.90115774  1.0
  Al  Al4  1  0.02648198  0.39070061  0.75000185  1.0
  Al  Al5  1  0.32328292  0.67677475  0.00000247  1.0
  Al  Al6  1  0.14721894  0.14721894  0.40115774  1.0
  Al  Al7  1  0.97351802  0.60929939  0.25000185  1.0
  Al  Al8  1  0.60929939  0.97351802  0.25000185  1.0
  Al  Al9  1  0.39070061  0.02648198  0.75000185  1.0
  Al  Al10  1  0.85273133  0.85273133  0.59882696  1.0
  Al  Al11  1  0.32322525  0.67671808  0.50000247  1.0
  Fe  Fe12  1  0.46168955  0.46168955  0.25000766  1.0
  Fe  Fe13  1  0.53831045  0.53831045  0.75000766  1.0
Get direct link