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U8CrS17

High-Entropy Materials HEA

MP-ID: mp-540544 · Space group: C2/m (#12)

Basic Information

Formula
U8CrS17
MP-ID
mp-540544
Elements
3
Sites
26
Density
7.1802
g/cm³
Volume
578.47
ų
Cell a
7.8949
Å
Cell b
7.8773
Å
Cell c
10.4783
Å
α Angle
80.66
°
β Angle
80.46
°
γ Angle
64.82
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
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
8.60 10.2787 21.6 (0,0,1)
13.56 6.5310 1.4 (1,1,0)
14.37 6.1637 8.6 (1,0,1)
14.43 6.1390 7.7 (0,1,1)
14.59 6.0721 51.7 (1,1,1)
15.90 5.5750 15.8 (0,1,-1)
15.92 5.5679 15.3 (1,0,-1)
17.25 5.1393 4.5 (0,0,2)
17.45 5.0835 23.9 (1,1,-1)
19.80 4.4843 62.2 (1,1,2)
20.20 4.3959 10.7 (1,0,2)
20.27 4.3807 10.0 (0,1,2)
21.02 4.2265 2.4 (1,-1,0)
22.38 3.9718 4.1 (0,1,-2)
22.42 3.9647 5.5 (1,0,-2)
22.72 3.9133 8.3 (1,-1,1)
22.77 3.9045 7.9 (1,-1,-1)
22.96 3.8736 2.4 (2,1,0)
22.99 3.8679 2.4 (1,2,0)
23.08 3.8531 24.0 (2,1,1)
23.14 3.8433 24.4 (1,2,1)
24.02 3.7042 100.0 (1,1,-2)
25.08 3.5512 81.4 (2,0,0)
25.12 3.5454 81.3 (0,2,0)
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Energy Properties

Formation Energy/atom
-1.70555
eV/atom
Energy/atom
-8.25632
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.2129
eV/atom
Volume/atom
22.25
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
20.0000
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.034570
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.654
Element Family
Metalloid-Nonmetal
Solute Fraction
0.346
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7658
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.3667
J/mol·K
Ω Parameter
76.7082
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.116%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5585
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.064
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6970
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-540544
Reference Citation

The crystal structure and related material properties of U8CrS17 were obtained from the Materials Project database (MP-ID: mp-540544, 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_U8CrS17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89492045
_cell_length_b   7.87731675
_cell_length_c   10.47834274
_cell_angle_alpha   80.66201308
_cell_angle_beta   80.45829241
_cell_angle_gamma   64.81556935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U8CrS17
_chemical_formula_sum   'U8 Cr1 S17'
_cell_volume   578.47359666
_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  0.81630761  0.30099570  0.29903074  1.0
  U  U1  1  0.69790714  0.18392161  0.70393348  1.0
  U  U2  1  0.18379422  0.69889472  0.70082998  1.0
  U  U3  1  0.30222344  0.81594949  0.29624686  1.0
  U  U4  1  0.20613354  0.20634422  0.54537794  1.0
  U  U5  1  0.79421703  0.79343154  0.45498272  1.0
  U  U6  1  0.67954176  0.67857120  0.97908620  1.0
  U  U7  1  0.32039837  0.32164867  0.02081380  1.0
  Cr  Cr8  1  -0.00017190  0.00011817  0.00007796  1.0
  S  S9  1  0.82301979  0.43240162  0.53373049  1.0
  S  S10  1  0.56920999  0.17580386  0.46635598  1.0
  S  S11  1  0.17707467  0.56741226  0.46585374  1.0
  S  S12  1  0.43077606  0.82444301  0.53326344  1.0
  S  S13  1  0.94432094  0.32129058  0.02904816  1.0
  S  S14  1  0.67857542  0.05577430  0.97350585  1.0
  S  S15  1  0.05546000  0.67896251  0.97102132  1.0
  S  S16  1  0.32130267  0.94410265  0.02668610  1.0
  S  S17  1  0.21230212  0.20717898  0.27983070  1.0
  S  S18  1  0.78692996  0.79321802  0.72014817  1.0
  S  S19  1  0.05315446  0.05813187  0.77440640  1.0
  S  S20  1  0.94637193  0.94243452  0.22565898  1.0
  S  S21  1  0.30412516  0.29899955  0.75708000  1.0
  S  S22  1  0.69640838  0.70041986  0.24292894  1.0
  S  S23  1  0.52352930  0.51928726  0.83041278  1.0
  S  S24  1  0.47699870  0.48027395  0.16975538  1.0
  S  S25  1  0.00008522  -0.00001112  0.49993586  1.0
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