Basic Information
Formula
CsWCl6
MP-ID
mp-30974
Elements
3
Sites
16
Density
3.6994
g/cm³
Volume
475.32
ų
Cell a
6.8664
Å
Cell b
6.8670
Å
Cell c
12.4522
Å
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
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.8135
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9996
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.004210
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.750
Related Tasks
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
