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CeAsS

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5908 · Space group: P4/nmm (#129)

Basic Information

Formula
CeAsS
MP-ID
mp-5908
Elements
3
Sites
6
Density
6.2780
g/cm³
Volume
130.72
ų
Cell a
3.9460
Å
Cell b
3.9460
Å
Cell c
8.3952
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.54 8.3952 5.7 (0,0,1)
21.17 4.1976 6.9 (0,0,2)
24.93 3.5712 91.1 (1,0,1)
31.11 2.8751 4.2 (1,0,2)
31.98 2.7984 39.3 (0,0,3)
32.08 2.7902 18.1 (1,1,0)
33.85 2.6478 61.3 (1,1,1)
38.75 2.3237 100.0 (1,1,2)
39.48 2.2827 34.3 (1,0,3)
43.10 2.0988 7.0 (0,0,4)
45.93 1.9759 2.4 (1,1,3)
46.00 1.9730 45.1 (2,0,0)
49.17 1.8530 14.0 (1,0,4)
51.16 1.7856 2.7 (2,0,2)
53.03 1.7269 24.3 (2,1,1)
56.57 1.6268 1.9 (2,1,2)
57.12 1.6125 28.9 (2,0,3)
59.87 1.5450 3.9 (1,0,5)
62.19 1.4927 17.6 (2,1,3)
64.81 1.4386 19.4 (1,1,5)
64.86 1.4375 8.4 (2,0,4)
67.09 1.3951 14.3 (2,2,0)
69.61 1.3507 9.8 (2,1,4)
71.55 1.3188 10.9 (1,0,6)
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Energy Properties

Formation Energy/atom
-1.80193
eV/atom
Energy/atom
-19.66266
eV/atom
Energy above Hull
0.0247
eV/atom
Uncorrected Energy
-6.4726
eV/atom
Volume/atom
21.79
ų
c/a Ratio
2.1275

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.9392
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.007180
μB/ų

Elastic Properties

KVRH
80.376
GPa
GVRH
42.321
GPa
Young's Modulus E
108.006
GPa
Poisson Ratio ν
0.276
Pugh Ratio K/G
1.899
Vickers Hardness Est.
5.446
GPa
Ductility
Brittle
Anisotropy
1.451
Lame λ
52.162
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.1518
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.918%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6160
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.076
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.333
Family
Ce-rich Multi-Component
Matrix Element
Ce · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4510
Homogeneous Poisson ν
0.2760
Debye Temperature
347.6
K
Sound Velocity
2,891.5
m/s
Homogeneity
0.2760

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5908
Reference Citation

The crystal structure and related material properties of CeAsS were obtained from the Materials Project database (MP-ID: mp-5908, 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_CeAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94595400
_cell_length_b   3.94595400
_cell_length_c   8.39519000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAsS
_chemical_formula_sum   'Ce2 As2 S2'
_cell_volume   130.71775059
_cell_formula_units_Z   2
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  0.50000000  0.00000000  0.28840900  1.0
  Ce  Ce1  1  0.00000000  0.50000000  0.71159100  1.0
  As  As2  1  0.50000000  0.50000000  0.00000000  1.0
  As  As3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.50000000  0.00000000  0.63403200  1.0
  S  S5  1  0.00000000  0.50000000  0.36596800  1.0
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