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Rb2CrCl4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-570910 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2CrCl4
MP-ID
mp-570910
Elements
3
Sites
7
Density
2.9988
g/cm³
Volume
201.97
ų
Cell a
5.0299
Å
Cell b
5.0299
Å
Cell c
8.7064
Å
α Angle
106.40
°
β Angle
106.40
°
γ Angle
89.96
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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
11.08 7.9831 68.4 (0,0,1)
22.27 3.9915 19.0 (0,0,2)
24.26 3.6691 35.9 (1,0,1)
24.26 3.6691 35.9 (0,1,1)
24.44 3.6422 37.1 (0,1,-2)
24.44 3.6421 37.1 (1,0,-2)
25.03 3.5577 97.9 (1,1,-1)
25.05 3.5555 98.0 (1,-1,0)
27.34 3.2623 6.5 (1,1,0)
27.46 3.2479 9.1 (1,-1,1)
27.46 3.2479 9.1 (1,-1,-1)
27.56 3.2371 12.0 (1,1,-2)
33.12 2.7049 12.2 (1,0,2)
33.12 2.7049 12.2 (0,1,2)
33.35 2.6869 10.9 (0,1,-3)
33.35 2.6869 10.9 (1,0,-3)
33.57 2.6698 49.4 (1,1,1)
33.68 2.6610 69.3 (0,0,3)
33.76 2.6550 46.4 (1,-1,2)
33.76 2.6549 46.4 (1,-1,-2)
33.93 2.6422 43.4 (1,1,-3)
35.70 2.5149 100.0 (0,2,-1)
35.70 2.5149 100.0 (2,0,-1)
37.41 2.4038 4.0 (0,2,0)
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Energy Properties

Formation Energy/atom
-1.89969
eV/atom
Energy/atom
-4.61516
eV/atom
Energy above Hull
0.0067
eV/atom
Uncorrected Energy
-11.4941
eV/atom
Volume/atom
28.85
ų
c/a Ratio
1.7310

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.019800
μB/ų

Elastic Properties

KVRH
20.171
GPa
GVRH
9.206
GPa
Young's Modulus E
23.971
GPa
Poisson Ratio ν
0.302
Pugh Ratio K/G
2.191
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.546
Lame λ
14.034
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.536%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0519
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.504
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5460
Homogeneous Poisson ν
0.3020
Debye Temperature
363.6
K
Sound Velocity
1,957.5
m/s
Homogeneity
0.3020

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-570910
Reference Citation

The crystal structure and related material properties of Rb2CrCl4 were obtained from the Materials Project database (MP-ID: mp-570910, 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_Rb2CrCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02985381
_cell_length_b   5.02993614
_cell_length_c   8.70642810
_cell_angle_alpha   106.39765166
_cell_angle_beta   106.39573479
_cell_angle_gamma   89.96047483
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2CrCl4
_chemical_formula_sum   'Rb2 Cr1 Cl4'
_cell_volume   201.97068729
_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  0.63611992  0.63612405  0.28062592  1.0
  Rb  Rb1  1  0.36388008  0.36387595  0.71937408  1.0
  Cr  Cr2  1  -0.00000000  0.00000000  -0.00000000  1.0
  Cl  Cl3  1  0.50000000  0.00000000  -0.00000000  1.0
  Cl  Cl4  1  0.85055312  0.85053847  0.69352352  1.0
  Cl  Cl5  1  -0.00000000  0.50000000  -0.00000000  1.0
  Cl  Cl6  1  0.14944688  0.14946153  0.30647648  1.0
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