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Ce5AgS8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675643 · Space group: I-4 (#82)

Basic Information

Formula
Ce5AgS8
MP-ID
mp-675643
Elements
3
Sites
14
Density
5.6668
g/cm³
Volume
312.06
ų
Cell a
7.4012
Å
Cell b
7.4012
Å
Cell c
7.4012
Å
α Angle
109.78
°
β Angle
109.78
°
γ Angle
108.86
°
Space Group
I-4
Point Group
-4
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
25.44 3.5019 55.9 (1,1,-2)
25.58 3.4822 100.0 (2,-1,-1)
29.51 3.0270 6.0 (2,0,-2)
29.68 3.0101 5.2 (2,-2,0)
32.93 2.7197 49.4 (2,1,-2)
33.24 2.6953 54.5 (2,-1,-2)
33.28 2.6923 51.1 (2,-2,1)
39.31 2.2919 33.9 (2,1,-3)
39.48 2.2827 29.5 (3,-1,-2)
39.58 2.2772 31.2 (3,-2,-1)
41.97 2.1526 1.6 (2,2,-2)
42.47 2.1285 1.8 (2,-2,2)
47.32 1.9210 22.2 (3,1,-3)
47.66 1.9080 21.2 (3,-1,-3)
47.78 1.9038 18.5 (3,-3,1)
50.02 1.8235 29.7 (4,-1,-2)
50.16 1.8189 10.6 (4,-2,-1)
52.24 1.7509 3.1 (2,2,-4)
52.56 1.7411 10.6 (4,-2,-2)
54.35 1.6879 3.0 (3,2,-3)
54.59 1.6813 12.9 (3,1,-4)
54.76 1.6762 11.2 (4,-1,-3)
54.97 1.6704 16.9 (4,-3,-1)
55.00 1.6697 5.0 (3,-3,2)
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Energy Properties

Formation Energy/atom
-2.06861
eV/atom
Energy/atom
-6.75625
eV/atom
Energy above Hull
0.0337
eV/atom
Uncorrected Energy
-6.4688
eV/atom
Volume/atom
22.29
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
5.0000
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.016020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8760
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2831
J/mol·K
Ω Parameter
0.0489
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.488%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6848
smaller = more stable mixing
VEC
5.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-102.932
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7974
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.566
Family
S-rich Multi-Component
Matrix Element
S · 0.571

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675643
Reference Citation

The crystal structure and related material properties of Ce5AgS8 were obtained from the Materials Project database (MP-ID: mp-675643, 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_Ce5AgS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40118160
_cell_length_b   7.40118160
_cell_length_c   7.40118160
_cell_angle_alpha   109.77702987
_cell_angle_beta   109.77702987
_cell_angle_gamma   108.86131830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce5AgS8
_chemical_formula_sum   'Ce5 Ag1 S8'
_cell_volume   312.06454431
_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
  Ce  Ce0  1  0.75090100  0.13295500  0.11884200  1.0
  Ce  Ce1  1  0.36794100  0.24909900  0.38205300  1.0
  Ce  Ce2  1  0.01411300  0.63205900  0.88115800  1.0
  Ce  Ce3  1  0.50000000  0.50000000  0.00000000  1.0
  Ce  Ce4  1  0.86704500  0.98588700  0.61794700  1.0
  Ag  Ag5  1  0.25000000  0.75000000  0.50000000  1.0
  S  S6  1  0.27304400  0.02669200  0.89316500  1.0
  S  S7  1  0.62012100  0.72695600  0.75364800  1.0
  S  S8  1  0.11780200  0.35725300  0.60280000  1.0
  S  S9  1  0.48499800  0.88219800  0.23945200  1.0
  S  S10  1  0.64274700  0.24554600  0.76054800  1.0
  S  S11  1  0.97330800  0.86647300  0.24635200  1.0
  S  S12  1  0.13352700  0.37987900  0.10683500  1.0
  S  S13  1  0.75445400  0.51500200  0.39720000  1.0
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