CrAgS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1065204 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

CrAgS2

MP-ID

mp-1065204

Elements

Sites

Density

5.0841

g/cm³

Volume

73.16

Å³

Cell a

7.4635

Cell b

7.4635

Cell c

7.4635

α Angle

26.54

β Angle

26.54

γ Angle

26.54

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
12.30	7.1966	14.2	(1,1,1)
24.74	3.5983	26.4	(2,2,2)
30.41	2.9395	100.0	(1,0,0)
31.26	2.8610	9.0	(1,0,1)
31.26	2.8610	4.5	(1,1,0)
34.49	2.6002	19.4	(2,1,1)
36.75	2.4454	20.3	(2,1,2)
36.75	2.4454	10.2	(2,2,1)
37.49	2.3989	7.3	(3,3,3)
42.27	2.1383	48.0	(3,2,2)
45.43	1.9965	25.6	(3,2,3)
45.43	1.9965	12.8	(3,3,2)
50.74	1.7991	7.5	(4,4,4)
52.41	1.7457	4.1	(4,3,3)
53.49	1.7131	11.6	(1,-1,0)
53.49	1.7131	23.2	(1,0,-1)
55.11	1.6665	1.6	(2,0,1)
56.19	1.6370	4.6	(4,3,4)
56.19	1.6370	2.3	(4,4,3)
59.79	1.5467	4.3	(3,1,2)
59.79	1.5467	4.3	(2,1,3)
59.79	1.5467	4.3	(3,2,1)
62.78	1.4801	7.4	(1,-1,1)
62.78	1.4801	3.7	(1,1,-1)

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Energy Properties

Formation Energy/atom

-0.52912

eV/atom

Energy/atom

-5.72181

eV/atom

Energy above Hull

0.2001

eV/atom

Uncorrected Energy

-5.4703

eV/atom

Volume/atom

18.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9887

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.6265

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4039

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.459

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.375

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (5)

aaacipxn aaadcekg aaaetehg aaafaqai aaafosry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1065204

Reference Citation

The crystal structure and related material properties of CrAgS2 were obtained from the Materials Project database (MP-ID: mp-1065204, 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_CrAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46347352
_cell_length_b   7.46347352
_cell_length_c   7.46347408
_cell_angle_alpha   26.53864030
_cell_angle_beta   26.53864030
_cell_angle_gamma   26.53864597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAgS2
_chemical_formula_sum   'Cr1 Ag1 S2'
_cell_volume   73.15966386
_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
  Cr  Cr0  1  0.85721000  0.85721000  0.85721000  1.0
  Ag  Ag1  1  0.01401800  0.01401800  0.01401800  1.0
  S  S2  1  0.12802900  0.12802900  0.12802900  1.0
  S  S3  1  0.26074200  0.26074200  0.26074200  1.0

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