CsV5S8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-985699 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CsV5S8

MP-ID

mp-985699

Elements

Sites

Density

4.1211

g/cm³

Volume

259.54

Å³

Cell a

9.0008

Cell b

9.0008

Cell c

8.9679

α Angle

76.78

β Angle

76.78

γ Angle

21.55

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.14	8.7217	2.4	(0,0,1)
10.29	8.5993	3.4	(1,1,0)
12.66	6.9906	1.4	(1,1,1)
16.07	5.5153	12.1	(1,1,-1)
20.36	4.3608	48.2	(0,0,2)
20.58	4.3155	8.1	(1,1,2)
20.66	4.2997	15.8	(2,2,0)
20.80	4.2708	59.1	(2,2,1)
24.95	3.5687	28.2	(1,1,-2)
25.13	3.5433	2.5	(2,2,-1)
25.48	3.4953	12.7	(2,2,2)
27.00	3.3029	20.6	(1,0,0)
29.34	3.0441	31.2	(1,0,-1)
30.07	2.9719	11.9	(1,1,3)
30.75	2.9072	8.3	(0,0,3)
31.20	2.8665	8.7	(3,3,0)
31.31	2.8566	25.1	(2,1,1)
32.93	2.7199	3.2	(2,2,3)
33.17	2.7012	49.1	(3,3,2)
33.67	2.6615	100.0	(2,1,-1)
34.80	2.5781	8.2	(1,1,-3)
34.80	2.5781	20.0	(1,0,-2)
35.06	2.5592	52.1	(2,1,2)
35.16	2.5526	28.3	(3,3,-1)

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Energy Properties

Formation Energy/atom

-1.26234

eV/atom

Energy/atom

-6.93568

eV/atom

Energy above Hull

0.0891

eV/atom

Uncorrected Energy

-6.6483

eV/atom

Volume/atom

18.54

Å³

c/a Ratio

0.9963

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.3862

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

0.3679

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.999%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5770

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.256

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadngkz aaadrjoo aaadxdbg aaaeuepr aaafseup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985699

Reference Citation

The crystal structure and related material properties of CsV5S8 were obtained from the Materials Project database (MP-ID: mp-985699, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CsV5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.00081555
_cell_length_b   9.00081555
_cell_length_c   8.96788203
_cell_angle_alpha   76.78435987
_cell_angle_beta   76.78435987
_cell_angle_gamma   21.55057403
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsV5S8
_chemical_formula_sum   'Cs1 V5 S8'
_cell_volume   259.54348288
_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
  Cs  Cs0  1  0.50000000  0.50000000  0.50000000  1.0
  V  V1  1  0.00000000  0.00000000  0.00000000  1.0
  V  V2  1  0.35126100  0.35126100  0.99397300  1.0
  V  V3  1  0.29449100  0.29449100  0.33104900  1.0
  V  V4  1  0.70550900  0.70550900  0.66895100  1.0
  V  V5  1  0.64873900  0.64873900  0.00602700  1.0
  S  S6  1  0.42798200  0.42798200  0.16767600  1.0
  S  S7  1  0.91102200  0.91102200  0.83001300  1.0
  S  S8  1  0.82969300  0.82969300  0.49176900  1.0
  S  S9  1  0.76052300  0.76052300  0.15071700  1.0
  S  S10  1  0.23947700  0.23947700  0.84928300  1.0
  S  S11  1  0.17030700  0.17030700  0.50823100  1.0
  S  S12  1  0.08897800  0.08897800  0.16998700  1.0
  S  S13  1  0.57201800  0.57201800  0.83232400  1.0

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