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Al13(CrSi)4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-505572 · Space group: F-43m (#216)

Basic Information

Formula
Al13(CrSi)4
MP-ID
mp-505572
Elements
3
Sites
21
Density
3.4318
g/cm³
Volume
324.72
ų
Cell a
7.7151
Å
Cell b
7.7151
Å
Cell c
7.7151
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 24)
2θd (Å)Ihkl
14.06 6.2994 59.5 (1,1,1)
16.25 5.4554 9.5 (1,1,0)
27.11 3.2897 18.5 (2,2,1)
28.34 3.1497 2.3 (2,2,2)
35.88 2.5031 19.9 (3,2,2)
36.84 2.4397 9.4 (3,2,1)
40.50 2.2272 33.6 (3,3,2)
43.08 2.0998 100.0 (3,3,3)
47.12 1.9288 38.2 (4,2,2)
49.42 1.8443 7.0 (4,3,2)
50.17 1.8185 11.8 (4,3,3)
55.90 1.6449 2.2 (4,4,2)
58.62 1.5748 2.1 (4,4,4)
60.61 1.5278 4.2 (5,3,3)
61.26 1.5131 3.3 (5,3,2)
63.84 1.4580 3.2 (5,4,3)
65.74 1.4205 11.3 (5,4,4)
68.84 1.3639 2.5 (4,4,0)
70.67 1.3330 4.5 (5,5,3)
71.27 1.3231 2.9 (5,5,4)
73.67 1.2859 27.0 (6,3,3)
75.45 1.2599 10.0 (6,4,3)
76.04 1.2516 1.5 (6,4,4)
80.14 1.1976 6.2 (6,5,4)
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Energy Properties

Formation Energy/atom
-0.13275
eV/atom
Energy/atom
-8.84254
eV/atom
Energy above Hull
0.0068
eV/atom
Uncorrected Energy
-5.3728
eV/atom
Volume/atom
15.46
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
1.8925
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.005830
μB/ų

Elastic Properties

KVRH
112.279
GPa
GVRH
68.175
GPa
Young's Modulus E
170.098
GPa
Poisson Ratio ν
0.248
Pugh Ratio K/G
1.647
Vickers Hardness Est.
10.188
GPa
Ductility
Ductile
Anisotropy
0.152
Lame λ
66.829
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.619
Element Family
PostTransition-Noble
Solute Fraction
0.381
Interstitial Fraction
0.190

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9286
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7203
J/mol·K
Ω Parameter
0.7099
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.780%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1109
smaller = more stable mixing
VEC
3.762
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.295
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8452
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.794
Family
Al-based Alloy
Matrix Element
Al · 0.619

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1520
Homogeneous Poisson ν
0.2480
Debye Temperature
591.0
K
Sound Velocity
4,946.8
m/s
Homogeneity
0.2480

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-505572
Reference Citation

The crystal structure and related material properties of Al13(CrSi)4 were obtained from the Materials Project database (MP-ID: mp-505572, 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_Al13(CrSi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71511198
_cell_length_b   7.71511198
_cell_length_c   7.71511198
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al13(CrSi)4
_chemical_formula_sum   'Al13 Cr4 Si4'
_cell_volume   324.72199340
_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  0.25000000  0.25000000  0.25000000  1.0
  Al  Al1  1  0.55928100  0.55928100  0.94071900  1.0
  Al  Al2  1  0.94071900  0.55928100  0.55928100  1.0
  Al  Al3  1  0.55928100  0.94071900  0.94071900  1.0
  Al  Al4  1  0.94071900  0.94071900  0.55928100  1.0
  Al  Al5  1  0.94071900  0.55928100  0.94071900  1.0
  Al  Al6  1  0.55928100  0.94071900  0.55928100  1.0
  Al  Al7  1  0.30908500  0.30908500  0.69091500  1.0
  Al  Al8  1  0.69091500  0.30908500  0.30908500  1.0
  Al  Al9  1  0.30908500  0.69091500  0.69091500  1.0
  Al  Al10  1  0.69091500  0.69091500  0.30908500  1.0
  Al  Al11  1  0.69091500  0.30908500  0.69091500  1.0
  Al  Al12  1  0.30908500  0.69091500  0.30908500  1.0
  Cr  Cr13  1  0.90775200  0.27674300  0.90775200  1.0
  Cr  Cr14  1  0.90775200  0.90775200  0.27674300  1.0
  Cr  Cr15  1  0.27674300  0.90775200  0.90775200  1.0
  Cr  Cr16  1  0.90775200  0.90775200  0.90775200  1.0
  Si  Si17  1  0.12255500  0.63233500  0.12255500  1.0
  Si  Si18  1  0.12255500  0.12255500  0.63233500  1.0
  Si  Si19  1  0.63233500  0.12255500  0.12255500  1.0
  Si  Si20  1  0.12255500  0.12255500  0.12255500  1.0
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