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U(CrSi)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5284 · Space group: I4/mmm (#139)

Basic Information

Formula
U(CrSi)2
MP-ID
mp-5284
Elements
3
Sites
5
Density
8.4192
g/cm³
Volume
78.54
ų
Cell a
5.8036
Å
Cell b
5.8036
Å
Cell c
5.8036
Å
α Angle
140.47
°
β Angle
140.47
°
γ Angle
57.15
°
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
17.40 5.0968 19.0 (1,1,-1)
24.30 3.6632 81.4 (1,0,-1)
32.25 2.7757 19.0 (1,-1,0)
34.92 2.5691 67.5 (2,1,-2)
35.22 2.5484 19.0 (2,2,-2)
36.87 2.4377 100.0 (2,0,-1)
46.26 1.9627 34.2 (1,-1,1)
48.49 1.8772 2.1 (3,1,-2)
49.78 1.8316 6.5 (2,0,-2)
50.44 1.8093 27.2 (3,2,-3)
52.92 1.7300 21.8 (2,-1,-1)
59.25 1.5597 30.3 (3,0,-2)
59.44 1.5550 16.5 (3,1,-3)
64.28 1.4491 16.7 (4,2,-3)
67.49 1.3879 11.0 (2,-2,0)
68.76 1.3653 6.3 (4,3,-4)
70.30 1.3391 2.8 (3,-1,-1)
70.83 1.3303 20.6 (4,1,-3)
72.88 1.2978 4.5 (2,-1,-2)
73.76 1.2845 1.7 (4,2,-4)
74.46 1.2742 4.1 (4,4,-4)
76.78 1.2413 4.0 (2,-2,1)
78.30 1.2211 7.1 (3,0,-3)
78.47 1.2188 7.5 (4,0,-2)
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Energy Properties

Formation Energy/atom
-0.13908
eV/atom
Energy/atom
-25.66633
eV/atom
Energy above Hull
0.1054
eV/atom
Uncorrected Energy
-8.5194
eV/atom
Volume/atom
15.71
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
3.9879
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.050780
μB/ų

Elastic Properties

KVRH
149.590
GPa
GVRH
89.167
GPa
Young's Modulus E
223.161
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.678
Vickers Hardness Est.
12.101
GPa
Ductility
Ductile
Anisotropy
-3.570
Lame λ
90.145
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.6262
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.217%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1927
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.600
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.536
Family
Cr-rich Multi-Component
Matrix Element
Cr · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-3.5700
Homogeneous Poisson ν
0.2510
Debye Temperature
581.8
K
Sound Velocity
3,613.6
m/s
Homogeneity
0.2510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5284
Reference Citation

The crystal structure and related material properties of U(CrSi)2 were obtained from the Materials Project database (MP-ID: mp-5284, 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(CrSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80361240
_cell_length_b   5.80361240
_cell_length_c   5.80361240
_cell_angle_alpha   140.46686529
_cell_angle_beta   140.46686529
_cell_angle_gamma   57.14511175
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U(CrSi)2
_chemical_formula_sum   'U1 Cr2 Si2'
_cell_volume   78.53680098
_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
  Cr  Cr1  1  0.75000000  0.25000000  0.50000000  1.0
  Cr  Cr2  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si3  1  0.61622800  0.61622800  0.00000000  1.0
  Si  Si4  1  0.38377200  0.38377200  0.00000000  1.0
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