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Rb2WCl6

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30227 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2WCl6
MP-ID
mp-30227
Elements
3
Sites
9
Density
3.7051
g/cm³
Volume
254.34
ų
Cell a
7.0946
Å
Cell b
7.1293
Å
Cell c
7.0944
Å
α Angle
60.16
°
β Angle
60.00
°
γ Angle
60.15
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.18 5.8349 99.6 (0,1,0)
15.28 5.7974 99.0 (1,1,1)
15.28 5.7974 99.0 (0,0,1)
15.28 5.7971 99.0 (1,0,0)
17.64 5.0291 12.9 (1,1,0)
17.64 5.0285 12.9 (0,1,1)
17.64 5.0284 12.9 (1,0,1)
24.98 3.5646 62.9 (1,2,1)
24.98 3.5645 62.9 (0,1,-1)
24.98 3.5642 62.9 (1,-1,0)
25.10 3.5473 62.2 (1,0,-1)
25.10 3.5473 62.2 (2,1,1)
25.10 3.5472 62.2 (1,1,2)
29.36 3.0420 16.0 (1,2,0)
29.36 3.0417 16.0 (0,2,1)
29.36 3.0416 16.0 (1,-1,1)
29.47 3.0313 16.1 (2,2,1)
29.47 3.0313 16.1 (1,1,-1)
29.47 3.0311 16.1 (1,2,2)
29.47 3.0310 16.1 (1,0,2)
29.47 3.0309 16.1 (1,-1,-1)
29.47 3.0309 16.1 (2,0,1)
29.52 3.0259 16.0 (2,1,0)
29.52 3.0257 16.0 (0,1,2)
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Energy Properties

Formation Energy/atom
-1.78506
eV/atom
Energy/atom
-4.67511
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.4816
eV/atom
Volume/atom
28.26
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.007860
μB/ų

Elastic Properties

KVRH
11.060
GPa
GVRH
4.887
GPa
Young's Modulus E
12.779
GPa
Poisson Ratio ν
0.307
Pugh Ratio K/G
2.263
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.543
Lame λ
7.802
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.046%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9577
smaller = more stable mixing
VEC
4.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.579
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5430
Homogeneous Poisson ν
0.3070
Debye Temperature
182.7
K
Sound Velocity
1,284.0
m/s
Homogeneity
0.3070

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30227
Reference Citation

The crystal structure and related material properties of Rb2WCl6 were obtained from the Materials Project database (MP-ID: mp-30227, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Rb2WCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09456768
_cell_length_b   7.12934227
_cell_length_c   7.09439465
_cell_angle_alpha   60.16097165
_cell_angle_beta   60.00125632
_cell_angle_gamma   60.15340098
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2WCl6
_chemical_formula_sum   'Rb2 W1 Cl6'
_cell_volume   254.33588374
_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
  Rb  Rb0  1  0.25005251  0.24984527  0.25005105  1.0
  Rb  Rb1  1  0.74994773  0.75015453  0.74994895  1.0
  W  W2  1  0.00000030  -0.00000056  -0.00000022  1.0
  Cl  Cl3  1  0.23685754  0.23797667  0.76258275  1.0
  Cl  Cl4  1  0.23742776  0.76202083  0.23742962  1.0
  Cl  Cl5  1  0.76257222  0.23797971  0.76257239  1.0
  Cl  Cl6  1  0.76314238  0.76202305  0.23741613  1.0
  Cl  Cl7  1  0.76257329  0.23797988  0.23687433  1.0
  Cl  Cl8  1  0.23742625  0.76202061  0.76312501  1.0
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