Y3CS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202599 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y3CS2

MP-ID

mp-3202599

Elements

Sites

Density

4.8095

g/cm³

Volume

118.38

Å³

Cell a

6.7136

Cell b

6.7136

Cell c

6.7136

α Angle

147.63

β Angle

132.54

γ Angle

58.61

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
15.13	5.8543	2.0	(1,1,-1)
24.98	3.5648	3.7	(0,1,0)
28.21	3.1638	42.9	(1,2,-2)
29.02	3.0765	49.0	(1,-1,0)
30.54	2.9272	4.4	(2,2,-2)
32.89	2.7234	11.5	(2,0,-1)
33.16	2.7015	56.1	(1,-1,1)
33.16	2.7012	100.0	(1,2,-1)
42.05	2.1486	13.0	(2,3,-3)
42.63	2.1206	3.2	(3,1,-2)
45.70	1.9852	2.8	(1,3,-3)
45.70	1.9851	3.9	(2,3,-2)
46.54	1.9514	12.7	(3,3,-3)
47.61	1.9102	68.4	(0,3,-2)
48.66	1.8712	17.9	(1,-1,-1)
55.79	1.6479	6.8	(4,2,-3)
56.25	1.6353	6.5	(0,3,-3)
56.72	1.6229	3.8	(2,-2,1)
56.72	1.6229	3.8	(1,-1,2)
57.20	1.6106	12.3	(0,3,-1)
57.62	1.5997	3.8	(1,4,-3)
57.69	1.5979	1.2	(3,4,-4)
58.33	1.5819	12.5	(2,4,-4)
58.55	1.5766	1.4	(1,3,-1)

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Energy Properties

Formation Energy/atom

-1.78905

eV/atom

Energy/atom

-16.28173

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2817

eV/atom

Volume/atom

19.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.860%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6751

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-99.177

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Interstitial Alloy

Matrix Element

Y · 0.500

Related Tasks

Related computation task IDs (1)

aaahafox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202599

Reference Citation

The crystal structure and related material properties of Y3CS2 were obtained from the Materials Project database (MP-ID: mp-3202599, 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_Y3CS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71362213
_cell_length_b   6.71362223
_cell_length_c   6.71362202
_cell_angle_alpha   147.63247489
_cell_angle_beta   132.54470702
_cell_angle_gamma   58.61428868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3CS2
_chemical_formula_sum   'Y3 C1 S2'
_cell_volume   118.37621846
_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
  Y  Y0  1  0.85785966  0.35785966  0.50000000  1.0
  Y  Y1  1  0.50000000  0.00000000  0.50000000  1.0
  Y  Y2  1  0.14214034  0.64214034  0.50000000  1.0
  C  C3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.67238473  0.67238473  0.00000000  1.0
  S  S5  1  0.32761527  0.32761527  0.00000000  1.0

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