Ce(YS2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1006324 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Ce(YS2)3

MP-ID

mp-1006324

Elements

Sites

Density

4.1742

g/cm³

Volume

476.75

Å³

Cell a

3.9901

Cell b

11.0887

Cell c

11.3667

α Angle

71.44

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.21	10.7753	3.3	(0,0,1)
8.41	10.5118	28.7	(0,1,0)
9.71	9.1130	7.6	(0,1,1)
13.51	6.5535	1.6	(0,1,-1)
16.24	5.4579	6.0	(0,2,1)
16.87	5.2559	13.4	(0,2,0)
20.78	4.2740	23.7	(0,1,-2)
23.49	3.7878	73.4	(0,1,3)
23.78	3.7418	35.8	(1,0,1)
23.85	3.7304	2.0	(1,1,0)
24.08	3.6962	85.0	(0,3,1)
24.35	3.6551	30.8	(1,1,1)
24.79	3.5918	2.2	(0,0,3)
25.19	3.5358	17.6	(0,2,3)
26.15	3.4081	22.2	(1,1,-1)
27.22	3.2767	29.2	(0,2,-2)
27.50	3.2432	32.6	(1,1,2)
27.69	3.2211	3.9	(1,2,1)
27.82	3.2065	28.2	(1,0,2)
28.08	3.1780	15.5	(1,2,0)
28.71	3.1094	2.5	(0,1,-3)
29.40	3.0377	4.1	(0,3,3)
29.76	3.0018	2.0	(1,2,2)
30.65	2.9166	24.6	(1,1,-2)

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Energy Properties

Formation Energy/atom

-2.39841

eV/atom

Energy/atom

-16.39697

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3970

eV/atom

Volume/atom

23.84

Å³

c/a Ratio

2.8488

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.0618

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6791

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-106.324

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.592

Family

S-rich Multi-Component

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (3)

aaadntpa aaadrhtr aaagaxyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006324

Reference Citation

The crystal structure and related material properties of Ce(YS2)3 were obtained from the Materials Project database (MP-ID: mp-1006324, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ce(YS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99007148
_cell_length_b   11.08874054
_cell_length_c   11.36674404
_cell_angle_alpha   71.43633236
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(YS2)3
_chemical_formula_sum   'Ce2 Y6 S12'
_cell_volume   476.75339071
_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  0.75000000  0.04935443  0.80647682  1.0
  Ce  Ce1  1  0.25000000  0.95064557  0.19352318  1.0
  Y  Y2  1  0.75000000  0.68013195  0.99905441  1.0
  Y  Y3  1  0.25000000  0.31986805  0.00094559  1.0
  Y  Y4  1  0.75000000  0.16075051  0.41343158  1.0
  Y  Y5  1  0.25000000  0.83924949  0.58656842  1.0
  Y  Y6  1  0.75000000  0.44129391  0.66699962  1.0
  Y  Y7  1  0.25000000  0.55870609  0.33300038  1.0
  S  S8  1  0.75000000  0.39444919  0.44149367  1.0
  S  S9  1  0.25000000  0.60555081  0.55850633  1.0
  S  S10  1  0.75000000  0.80609742  0.74952408  1.0
  S  S11  1  0.25000000  0.19390258  0.25047592  1.0
  S  S12  1  0.75000000  0.47861732  0.88778336  1.0
  S  S13  1  0.25000000  0.52138268  0.11221664  1.0
  S  S14  1  0.75000000  0.11834652  0.03582489  1.0
  S  S15  1  0.25000000  0.88165348  0.96417511  1.0
  S  S16  1  0.75000000  0.73477728  0.22826854  1.0
  S  S17  1  0.25000000  0.26522272  0.77173146  1.0
  S  S18  1  0.75000000  0.91736088  0.40653215  1.0
  S  S19  1  0.25000000  0.08263912  0.59346785  1.0

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