CsRbAs
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1009547 · Space group: F-43m (#216)
Basic Information
Formula
CsRbAs
MP-ID
mp-1009547
Elements
3
Sites
3
Density
3.1197
g/cm³
Volume
156.11
ų
Cell a
6.0439
Å
Cell b
6.0439
Å
Cell c
6.0439
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.98 | 4.9348 | 20.7 | (1,1,1) |
| 20.78 | 4.2737 | 26.8 | (1,1,0) |
| 29.56 | 3.0220 | 100.0 | (2,1,1) |
| 34.81 | 2.5771 | 11.7 | (2,2,1) |
| 36.41 | 2.4674 | 8.4 | (2,2,2) |
| 42.30 | 2.1368 | 18.5 | (2,2,0) |
| 46.30 | 1.9609 | 5.2 | (3,2,2) |
| 47.58 | 1.9113 | 11.6 | (3,2,1) |
| 52.45 | 1.7447 | 39.1 | (3,3,2) |
| 55.89 | 1.6449 | 4.0 | (3,3,1) |
| 61.36 | 1.5110 | 12.2 | (4,2,2) |
| 64.50 | 1.4448 | 3.8 | (4,3,2) |
| 65.53 | 1.4246 | 5.6 | (4,3,3) |
| 69.56 | 1.3515 | 16.8 | (4,3,1) |
| 72.52 | 1.3035 | 1.4 | (4,4,3) |
| 73.49 | 1.2886 | 3.2 | (4,4,2) |
| 77.35 | 1.2337 | 4.2 | (4,4,4) |
| 80.20 | 1.1969 | 2.1 | (5,3,3) |
| 81.14 | 1.1853 | 2.5 | (5,3,2) |
| 84.90 | 1.1422 | 20.0 | (5,2,1) |
| 87.70 | 1.1128 | 2.6 | (5,3,1) |
Energy Properties
Formation Energy/atom
-0.14066
eV/atom
Energy/atom
-2.32687
eV/atom
Energy above Hull
0.1491
eV/atom
Uncorrected Energy
-2.3269
eV/atom
Volume/atom
52.04
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
1.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.126%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6483
smaller = more stable mixing
VEC
1.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.250
Family
Cs-rich Multi-Component
Matrix Element
Cs · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009547
Reference Citation
The crystal structure and related material properties of CsRbAs were obtained from the Materials Project database (MP-ID: mp-1009547, 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_CsRbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04389622
_cell_length_b 6.04389622
_cell_length_c 6.04389622
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbAs
_chemical_formula_sum 'Cs1 Rb1 As1'
_cell_volume 156.11189549
_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
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.75000000 0.75000000 0.75000000 1.0
