Ba3(CrS3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-30904 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Ba3(CrS3)2

MP-ID

mp-30904

Elements

Sites

Density

4.4218

g/cm³

Volume

532.03

Å³

Cell a

8.1293

Cell b

8.1293

Cell c

8.1293

α Angle

94.48

β Angle

94.48

γ Angle

94.48

Space Group

R-3c

Point Group

-3m

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
16.17	5.4824	9.0	(1,1,0)
22.01	4.0376	5.3	(0,0,2)
22.01	4.0376	10.7	(2,0,0)
23.79	3.7404	12.7	(2,0,-1)
25.49	3.4948	100.0	(2,1,0)
25.85	3.4460	67.0	(2,-1,-1)
28.93	3.0859	4.9	(2,1,1)
29.94	2.9843	2.7	(2,0,-2)
31.97	2.7993	74.1	(2,1,-2)
32.67	2.7412	23.4	(2,2,0)
34.21	2.6212	28.1	(3,0,-1)
36.06	2.4911	13.1	(3,1,0)
36.62	2.4538	60.4	(3,1,-1)
38.59	2.3328	3.2	(3,0,-2)
38.59	2.3328	1.6	(3,-2,0)
40.51	2.2267	21.3	(3,1,-2)
41.88	2.1569	15.7	(3,2,0)
41.91	2.1556	10.6	(2,2,2)
44.70	2.0274	9.1	(3,2,1)
45.37	1.9988	3.2	(4,0,-1)
45.60	1.9896	4.5	(3,0,-3)
46.09	1.9694	13.9	(4,-1,-1)
47.04	1.9318	11.5	(3,1,-3)
47.33	1.9206	8.4	(4,1,0)

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Energy Properties

Formation Energy/atom

-1.71597

eV/atom

Energy/atom

-6.25119

eV/atom

Energy above Hull

0.0260

eV/atom

Uncorrected Energy

-5.9768

eV/atom

Volume/atom

24.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

28.9053

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.755%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7336

smaller = more stable mixing

VEC

4.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.252

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmhua aaadwjps aaadwqlp aaaetteg aaafxazp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30904

Reference Citation

The crystal structure and related material properties of Ba3(CrS3)2 were obtained from the Materials Project database (MP-ID: mp-30904, 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_Ba3(CrS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12930336
_cell_length_b   8.12930336
_cell_length_c   8.12930387
_cell_angle_alpha   94.48184481
_cell_angle_beta   94.48184481
_cell_angle_gamma   94.48184268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3(CrS3)2
_chemical_formula_sum   'Ba6 Cr4 S12'
_cell_volume   532.02739157
_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
  Ba  Ba0  1  0.36500400  0.75000000  0.13499600  1.0
  Ba  Ba1  1  0.13499600  0.36500400  0.75000000  1.0
  Ba  Ba2  1  0.75000000  0.13499600  0.36500400  1.0
  Ba  Ba3  1  0.63499600  0.25000000  0.86500400  1.0
  Ba  Ba4  1  0.86500400  0.63499600  0.25000000  1.0
  Ba  Ba5  1  0.25000000  0.86500400  0.63499600  1.0
  Cr  Cr6  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr7  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr8  1  0.25000000  0.25000000  0.25000000  1.0
  Cr  Cr9  1  0.75000000  0.75000000  0.75000000  1.0
  S  S10  1  0.51761600  0.40868100  0.20955400  1.0
  S  S11  1  0.20955400  0.51761600  0.40868100  1.0
  S  S12  1  0.40868100  0.20955400  0.51761600  1.0
  S  S13  1  0.98238400  0.29044600  0.09131900  1.0
  S  S14  1  0.09131900  0.98238400  0.29044600  1.0
  S  S15  1  0.29044600  0.09131900  0.98238400  1.0
  S  S16  1  0.48238400  0.59131900  0.79044600  1.0
  S  S17  1  0.79044600  0.48238400  0.59131900  1.0
  S  S18  1  0.59131900  0.79044600  0.48238400  1.0
  S  S19  1  0.01761600  0.70955400  0.90868100  1.0
  S  S20  1  0.70955400  0.90868100  0.01761600  1.0
  S  S21  1  0.90868100  0.01761600  0.70955400  1.0

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