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U(Al2Cr)4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5544 · Space group: I4/mmm (#139)

Basic Information

Formula
U(Al2Cr)4
MP-ID
mp-5544
Elements
3
Sites
13
Density
5.5879
g/cm³
Volume
196.69
ų
Cell a
6.7526
Å
Cell b
6.7526
Å
Cell c
6.7526
Å
α Angle
97.87
°
β Angle
97.87
°
γ Angle
136.56
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
14.12 6.2731 98.2 (1,-1,0)
20.02 4.4357 1.9 (1,-1,1)
20.39 4.3546 83.5 (1,0,-1)
28.46 3.1365 51.2 (2,-2,0)
28.73 3.1075 100.0 (2,-1,0)
31.90 2.8054 44.7 (2,-2,1)
35.26 2.5451 63.2 (2,-1,-2)
35.94 2.4991 8.0 (1,1,-1)
38.79 2.3216 18.3 (1,1,-2)
40.68 2.2179 65.4 (2,-2,2)
40.88 2.2075 99.5 (1,0,-3)
41.47 2.1773 93.9 (2,0,-2)
43.27 2.0910 13.5 (3,-3,0)
45.92 1.9763 8.5 (3,-2,-2)
46.46 1.9545 4.2 (3,-1,-1)
48.80 1.8661 28.1 (2,0,-3)
52.60 1.7398 12.4 (3,-3,2)
54.91 1.6721 26.9 (3,-2,-3)
55.39 1.6588 3.3 (3,-1,-3)
56.17 1.6374 6.2 (2,1,-2)
57.46 1.6037 11.9 (1,1,-4)
58.89 1.5683 13.7 (4,-4,0)
59.04 1.5646 11.7 (4,-3,-2)
59.49 1.5537 37.2 (4,-2,0)
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Energy Properties

Formation Energy/atom
-0.11759
eV/atom
Energy/atom
-6.26130
eV/atom
Energy above Hull
0.0315
eV/atom
Uncorrected Energy
-6.2613
eV/atom
Volume/atom
15.13
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.3523
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.006880
μB/ų

Elastic Properties

KVRH
182.023
GPa
GVRH
39.122
GPa
Young's Modulus E
109.520
GPa
Poisson Ratio ν
0.400
Pugh Ratio K/G
4.653
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-1,800,098,111.554
Lame λ
155.942
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.615
Element Family
PostTransition-Noble
Solute Fraction
0.385
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8587
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1396
J/mol·K
Ω Parameter
1.2757
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.501%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0695
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.574
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7817
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.738
Family
Al-based Alloy
Matrix Element
Al · 0.615

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-1,800,098,111.5540
Homogeneous Poisson ν
0.4000
Debye Temperature
418.2
K
Sound Velocity
2,995.2
m/s
Homogeneity
0.4000

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5544
Reference Citation

The crystal structure and related material properties of U(Al2Cr)4 were obtained from the Materials Project database (MP-ID: mp-5544, 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_U(Al2Cr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75254880
_cell_length_b   6.75254880
_cell_length_c   6.75254880
_cell_angle_alpha   97.87261603
_cell_angle_beta   97.87261603
_cell_angle_gamma   136.55691129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U(Al2Cr)4
_chemical_formula_sum   'U1 Al8 Cr4'
_cell_volume   196.68581023
_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
  U  U0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.34186800  0.00000000  0.34186800  1.0
  Al  Al2  1  0.00000000  0.34186800  0.34186800  1.0
  Al  Al3  1  0.00000000  0.65813200  0.65813200  1.0
  Al  Al4  1  0.65813200  0.00000000  0.65813200  1.0
  Al  Al5  1  0.28321100  0.50000000  0.78321100  1.0
  Al  Al6  1  0.50000000  0.28321100  0.78321100  1.0
  Al  Al7  1  0.50000000  0.71678900  0.21678900  1.0
  Al  Al8  1  0.71678900  0.50000000  0.21678900  1.0
  Cr  Cr9  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr10  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr11  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr12  1  0.00000000  0.00000000  0.50000000  1.0
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