CsWCl6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-30974 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

CsWCl6

MP-ID

mp-30974

Elements

Sites

Density

3.6994

g/cm³

Volume

475.32

Å³

Cell a

6.8664

Cell b

6.8670

Cell c

12.4522

α Angle

79.07

β Angle

79.07

γ Angle

55.98

Space Group

C2/c

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
14.57	6.0808	23.4	(0,0,2)
14.96	5.9218	22.3	(1,1,0)
15.65	5.6619	9.2	(0,1,0)
15.65	5.6614	9.2	(1,0,0)
16.58	5.3473	29.2	(0,1,1)
16.58	5.3469	29.2	(1,0,1)
17.95	4.9424	88.0	(0,1,-1)
17.95	4.9420	88.1	(1,0,-1)
18.53	4.7875	100.0	(1,1,2)
20.30	4.3738	4.9	(0,1,2)
20.31	4.3736	4.9	(1,0,2)
22.53	3.9465	3.3	(0,1,-2)
22.53	3.9464	3.3	(1,0,-2)
23.11	3.8492	61.2	(1,1,-2)
25.68	3.4690	34.4	(0,1,3)
25.68	3.4689	34.3	(1,0,3)
26.14	3.4093	26.8	(1,2,1)
26.14	3.4090	26.8	(2,1,1)
26.47	3.3668	2.1	(1,2,0)
26.48	3.3665	2.1	(2,1,0)
27.68	3.2229	1.6	(1,-1,0)
27.84	3.2047	2.1	(1,2,2)
27.84	3.2044	2.1	(2,1,2)
28.65	3.1154	4.7	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-1.63696

eV/atom

Energy/atom

-4.75662

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5104

eV/atom

Volume/atom

29.71

Å³

c/a Ratio

1.8135

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9996

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.004210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.157%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7906

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnitd aaadteom aaaelpwx aaaetlgk aaafrxuq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30974

Reference Citation

The crystal structure and related material properties of CsWCl6 were obtained from the Materials Project database (MP-ID: mp-30974, 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_CsWCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86639318
_cell_length_b   6.86703153
_cell_length_c   12.45224139
_cell_angle_alpha   79.06505960
_cell_angle_beta   79.06569213
_cell_angle_gamma   55.98473329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsWCl6
_chemical_formula_sum   'Cs2 W2 Cl12'
_cell_volume   475.31541073
_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
  Cs  Cs0  1  0.11541984  0.88465747  0.24990087  1.0
  Cs  Cs1  1  0.88458016  0.11534253  0.75009913  1.0
  W  W2  1  -0.00000000  0.50000000  0.00000000  1.0
  W  W3  1  0.50000000  -0.00000000  0.50000000  1.0
  Cl  Cl4  1  0.19923184  0.37228067  0.15774317  1.0
  Cl  Cl5  1  0.62774962  0.80079051  0.34225753  1.0
  Cl  Cl6  1  0.80076816  0.62771933  0.84225683  1.0
  Cl  Cl7  1  0.37225038  0.19920949  0.65774247  1.0
  Cl  Cl8  1  0.79606778  0.89098050  0.04028619  1.0
  Cl  Cl9  1  0.10901886  0.20387463  0.45971355  1.0
  Cl  Cl10  1  0.20393222  0.10901950  0.95971381  1.0
  Cl  Cl11  1  0.89098114  0.79612537  0.54028645  1.0
  Cl  Cl12  1  0.69898277  0.46356123  0.10236850  1.0
  Cl  Cl13  1  0.53642375  0.30097234  0.39761344  1.0
  Cl  Cl14  1  0.30101723  0.53643877  0.89763150  1.0
  Cl  Cl15  1  0.46357625  0.69902766  0.60238656  1.0

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