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Rb2Cr(BrCl)2

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1025321 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Cr(BrCl)2
MP-ID
mp-1025321
Elements
4
Sites
7
Density
3.3989
g/cm³
Volume
221.63
ų
Cell a
9.3037
Å
Cell b
9.3037
Å
Cell c
9.3037
Å
α Angle
148.30
°
β Angle
148.30
°
γ Angle
45.44
°
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
10.31 8.5817 11.2 (1,1,-1)
18.21 4.8728 5.4 (1,0,-1)
20.70 4.2909 19.8 (2,2,-2)
23.41 3.7994 3.6 (2,1,-2)
24.78 3.5934 100.0 (1,-1,0)
26.90 3.3146 15.9 (2,0,-1)
31.27 2.8606 30.8 (3,3,-3)
31.45 2.8446 22.9 (3,2,-3)
32.50 2.7550 93.7 (3,1,-2)
35.32 2.5410 82.9 (1,-1,1)
36.89 2.4364 1.4 (2,0,-2)
40.02 2.2530 1.2 (2,-1,-1)
40.30 2.2380 20.1 (4,2,-3)
41.29 2.1864 14.2 (3,1,-3)
42.12 2.1454 10.3 (4,4,-4)
42.81 2.1121 1.3 (3,0,-2)
47.88 1.8997 34.8 (4,2,-4)
48.01 1.8950 13.3 (4,1,-3)
49.48 1.8421 7.4 (5,3,-4)
50.82 1.7967 27.8 (2,-2,0)
51.16 1.7855 2.6 (5,4,-5)
53.38 1.7163 1.3 (5,5,-5)
55.44 1.6573 6.3 (4,0,-2)
56.11 1.6393 16.8 (5,3,-5)
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Energy Properties

Formation Energy/atom
-1.60842
eV/atom
Energy/atom
-4.26344
eV/atom
Energy above Hull
0.1581
eV/atom
Uncorrected Energy
-4.0880
eV/atom
Volume/atom
31.66
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0032
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.018060
μB/ų

Elastic Properties

KVRH
19.075
GPa
GVRH
7.490
GPa
Young's Modulus E
19.869
GPa
Poisson Ratio ν
0.326
Pugh Ratio K/G
2.547
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.869
Lame λ
14.082
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rb · 0.286
Element Family
Alkali-AlkEarth
Solute Fraction
0.714
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.446%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0068
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
0.9751
SS Former
0
Phase Tendency
IM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.8690
Homogeneous Poisson ν
0.3260
Debye Temperature
322.2
K
Sound Velocity
1,663.8
m/s
Homogeneity
0.3260

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025321
Reference Citation

The crystal structure and related material properties of Rb2Cr(BrCl)2 were obtained from the Materials Project database (MP-ID: mp-1025321, 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_Rb2Cr(BrCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.30368473
_cell_length_b   9.30368473
_cell_length_c   9.30368473
_cell_angle_alpha   148.30097122
_cell_angle_beta   148.30097122
_cell_angle_gamma   45.44126738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2Cr(BrCl)2
_chemical_formula_sum   'Rb2 Cr1 Br2 Cl2'
_cell_volume   221.62786103
_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  0.63554200  0.63554200  0.00000000  1.0
  Rb  Rb1  1  0.36445800  0.36445800  0.00000000  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br3  1  0.84686300  0.84686300  0.00000000  1.0
  Br  Br4  1  0.15313700  0.15313700  0.00000000  1.0
  Cl  Cl5  1  0.50000000  0.00000000  0.50000000  1.0
  Cl  Cl6  1  0.00000000  0.50000000  0.50000000  1.0
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