CsRbMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017323 · Space group: Amm2 (#38)
Basic Information
Formula
CsRbMg6
MP-ID
mp-1017323
Elements
3
Sites
16
Density
2.1759
g/cm³
Volume
555.90
ų
Cell a
5.4366
Å
Cell b
8.1824
Å
Cell c
12.4964
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 12.93 | 6.8455 | 54.9 | (0,1,1) |
| 14.17 | 6.2482 | 11.5 | (0,0,2) |
| 16.30 | 5.4366 | 2.2 | (1,0,0) |
| 20.87 | 4.2573 | 44.6 | (1,1,1) |
| 21.67 | 4.1014 | 27.4 | (1,0,2) |
| 21.72 | 4.0912 | 23.0 | (0,2,0) |
| 23.97 | 3.7121 | 2.0 | (0,1,3) |
| 26.03 | 3.4227 | 19.1 | (0,2,2) |
| 27.28 | 3.2690 | 1.3 | (1,2,0) |
| 28.57 | 3.1241 | 17.7 | (0,0,4) |
| 29.13 | 3.0657 | 34.1 | (1,1,3) |
| 30.87 | 2.8965 | 100.0 | (1,2,2) |
| 32.95 | 2.7183 | 29.9 | (2,0,0) |
| 33.07 | 2.7087 | 35.8 | (1,0,4) |
| 33.63 | 2.6647 | 14.7 | (0,3,1) |
| 35.53 | 2.5264 | 10.0 | (2,1,1) |
| 36.03 | 2.4926 | 2.4 | (2,0,2) |
| 36.18 | 2.4830 | 4.8 | (0,2,4) |
| 37.63 | 2.3903 | 8.8 | (0,1,5) |
| 39.49 | 2.2818 | 4.1 | (0,3,3) |
| 39.81 | 2.2641 | 9.4 | (2,2,0) |
| 39.92 | 2.2586 | 12.1 | (1,2,4) |
| 42.47 | 2.1287 | 9.9 | (2,2,2) |
| 42.99 | 2.1040 | 9.0 | (1,3,3) |
Energy Properties
Formation Energy/atom
0.35126
eV/atom
Energy/atom
-1.10765
eV/atom
Energy above Hull
0.3513
eV/atom
Uncorrected Energy
-1.1077
eV/atom
Volume/atom
34.74
ų
c/a Ratio
2.2986
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.114%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2188
smaller = more stable mixing
VEC
1.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.549
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017323
Reference Citation
The crystal structure and related material properties of CsRbMg6 were obtained from the Materials Project database (MP-ID: mp-1017323, 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_CsRbMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43662900
_cell_length_b 8.18237000
_cell_length_c 12.49640500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbMg6
_chemical_formula_sum 'Cs2 Rb2 Mg12'
_cell_volume 555.89645357
_cell_formula_units_Z 2
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 0.00000000 0.00000000 0.66149800 1.0
Cs Cs1 1 0.00000000 0.50000000 0.16149800 1.0
Rb Rb2 1 0.50000000 0.00000000 0.84206900 1.0
Rb Rb3 1 0.50000000 0.50000000 0.34206900 1.0
Mg Mg4 1 0.50000000 0.30993500 0.59068100 1.0
Mg Mg5 1 0.50000000 0.69006500 0.59068100 1.0
Mg Mg6 1 0.50000000 0.00000000 0.33401900 1.0
Mg Mg7 1 0.00000000 0.19193300 0.40780900 1.0
Mg Mg8 1 0.00000000 0.80806700 0.40780900 1.0
Mg Mg9 1 0.00000000 0.00000000 0.16543400 1.0
Mg Mg10 1 0.50000000 0.80993500 0.09068100 1.0
Mg Mg11 1 0.50000000 0.19006500 0.09068100 1.0
Mg Mg12 1 0.50000000 0.50000000 0.83401900 1.0
Mg Mg13 1 0.00000000 0.69193300 0.90780900 1.0
Mg Mg14 1 0.00000000 0.30806700 0.90780900 1.0
Mg Mg15 1 0.00000000 0.50000000 0.66543400 1.0
