CsMg6Cu
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022452 · Space group: Amm2 (#38)
Basic Information
Formula
CsMg6Cu
MP-ID
mp-1022452
Elements
3
Sites
16
Density
2.1804
g/cm³
Volume
521.34
ų
Cell a
4.8286
Å
Cell b
5.9717
Å
Cell c
18.0804
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 |
|---|---|---|---|
| 9.78 | 9.0402 | 19.1 | (0,0,2) |
| 15.63 | 5.6704 | 100.0 | (0,1,1) |
| 18.37 | 4.8286 | 6.3 | (1,0,0) |
| 19.64 | 4.5201 | 20.2 | (0,0,4) |
| 20.86 | 4.2591 | 81.8 | (1,0,2) |
| 20.94 | 4.2420 | 29.4 | (0,1,3) |
| 24.21 | 3.6763 | 36.9 | (1,1,1) |
| 27.02 | 3.2999 | 29.7 | (1,0,4) |
| 28.00 | 3.1868 | 98.9 | (1,1,3) |
| 28.86 | 3.0932 | 49.1 | (0,1,5) |
| 29.65 | 3.0134 | 37.7 | (0,0,6) |
| 29.93 | 2.9858 | 11.4 | (0,2,0) |
| 31.56 | 2.8352 | 25.0 | (0,2,2) |
| 34.43 | 2.6046 | 8.7 | (1,1,5) |
| 35.10 | 2.5564 | 9.5 | (1,0,6) |
| 35.34 | 2.5395 | 2.4 | (1,2,0) |
| 36.05 | 2.4914 | 4.5 | (0,2,4) |
| 36.76 | 2.4449 | 70.7 | (1,2,2) |
| 37.24 | 2.4143 | 36.0 | (2,0,0) |
| 37.95 | 2.3707 | 5.1 | (0,1,7) |
| 38.60 | 2.3325 | 1.4 | (2,0,2) |
| 40.61 | 2.2213 | 18.3 | (2,1,1) |
| 40.75 | 2.2140 | 48.2 | (1,2,4) |
| 42.45 | 2.1296 | 5.4 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.22542
eV/atom
Energy/atom
-7.39596
eV/atom
Energy above Hull
0.2582
eV/atom
Uncorrected Energy
-1.6108
eV/atom
Volume/atom
32.58
ų
c/a Ratio
3.7445
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
1.4673
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.445%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2779
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.750
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
0.616
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-1022452
Reference Citation
The crystal structure and related material properties of CsMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022452, 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_CsMg6Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82855300
_cell_length_b 5.97166600
_cell_length_c 18.08042500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMg6Cu
_chemical_formula_sum 'Cs2 Mg12 Cu2'
_cell_volume 521.34011915
_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 0.50000000 0.50000000 0.22592300 1.0
Cs Cs1 1 0.50000000 0.00000000 0.72592300 1.0
Mg Mg2 1 0.00000000 0.74535900 0.03061700 1.0
Mg Mg3 1 0.00000000 0.25464100 0.03061700 1.0
Mg Mg4 1 0.00000000 0.00000000 0.36967000 1.0
Mg Mg5 1 0.50000000 0.25671600 0.42546000 1.0
Mg Mg6 1 0.50000000 0.74328400 0.42546000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.08657600 1.0
Mg Mg8 1 0.00000000 0.24535900 0.53061700 1.0
Mg Mg9 1 0.00000000 0.75464100 0.53061700 1.0
Mg Mg10 1 0.00000000 0.50000000 0.86967000 1.0
Mg Mg11 1 0.50000000 0.75671600 0.92546000 1.0
Mg Mg12 1 0.50000000 0.24328400 0.92546000 1.0
Mg Mg13 1 0.50000000 0.50000000 0.58657600 1.0
Cu Cu14 1 0.00000000 0.50000000 0.40567500 1.0
Cu Cu15 1 0.00000000 0.00000000 0.90567500 1.0
