Basic Information
Formula
CsMg6Cu
MP-ID
mp-1022142
Elements
3
Sites
16
Density
2.3276
g/cm³
Volume
488.38
ų
Cell a
4.9667
Å
Cell b
6.2063
Å
Cell c
15.8434
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 |
|---|---|---|---|
| 11.17 | 7.9217 | 19.9 | (0,0,2) |
| 15.33 | 5.7788 | 56.5 | (0,1,1) |
| 17.86 | 4.9667 | 43.4 | (1,0,0) |
| 21.11 | 4.2080 | 39.5 | (1,0,2) |
| 22.10 | 4.0221 | 97.3 | (0,1,3) |
| 22.45 | 3.9609 | 3.1 | (0,0,4) |
| 23.62 | 3.7667 | 44.5 | (1,1,1) |
| 28.56 | 3.1257 | 100.0 | (1,1,3) |
| 28.77 | 3.1032 | 14.0 | (0,2,0) |
| 28.83 | 3.0967 | 38.4 | (1,0,4) |
| 30.95 | 2.8894 | 25.4 | (0,2,2) |
| 31.71 | 2.8221 | 28.0 | (0,1,5) |
| 33.95 | 2.6406 | 28.3 | (0,0,6) |
| 34.07 | 2.6317 | 17.8 | (1,2,0) |
| 35.96 | 2.4975 | 83.8 | (1,2,2) |
| 36.17 | 2.4834 | 43.4 | (2,0,0) |
| 36.62 | 2.4537 | 30.1 | (1,1,5) |
| 36.79 | 2.4428 | 1.3 | (0,2,4) |
| 37.97 | 2.3697 | 2.3 | (2,0,2) |
| 38.62 | 2.3315 | 3.5 | (1,0,6) |
| 39.50 | 2.2816 | 10.5 | (2,1,1) |
| 41.18 | 2.1920 | 17.9 | (1,2,4) |
| 42.80 | 2.1130 | 33.4 | (2,1,3) |
| 42.99 | 2.1040 | 1.1 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.25292
eV/atom
Energy/atom
-7.36846
eV/atom
Energy above Hull
0.2857
eV/atom
Uncorrected Energy
-1.5833
eV/atom
Volume/atom
30.52
ų
c/a Ratio
3.1899
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
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
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022142
Reference Citation
The crystal structure and related material properties of CsMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022142, 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 4.96672200
_cell_length_b 6.20631900
_cell_length_c 15.84344100
_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 488.37503712
_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 0.20713800 1.0
Cs Cs1 1 0.50000000 0.00000000 0.70713800 1.0
Mg Mg2 1 0.50000000 0.24155900 0.43512000 1.0
Mg Mg3 1 0.50000000 0.75844100 0.43512000 1.0
Mg Mg4 1 0.00000000 0.75742100 0.05327500 1.0
Mg Mg5 1 0.00000000 0.24257900 0.05327500 1.0
Mg Mg6 1 0.00000000 0.00000000 0.36583000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.38655100 1.0
Mg Mg8 1 0.50000000 0.74155900 0.93512000 1.0
Mg Mg9 1 0.50000000 0.25844100 0.93512000 1.0
Mg Mg10 1 0.00000000 0.25742100 0.55327500 1.0
Mg Mg11 1 0.00000000 0.74257900 0.55327500 1.0
Mg Mg12 1 0.00000000 0.50000000 0.86583000 1.0
Mg Mg13 1 0.00000000 0.00000000 0.88655100 1.0
Cu Cu14 1 0.50000000 0.00000000 0.06368800 1.0
Cu Cu15 1 0.50000000 0.50000000 0.56368800 1.0
