Rb2Cr(BrCl)2
High-Entropy Materials HEA Elasticity Data ELAMP-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
tI
Stability
No
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 |
|---|---|---|---|
| 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) |
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
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
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
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
