Basic Information
Formula
CaMg14Cu
MP-ID
mp-1028165
Elements
3
Sites
16
Density
1.9983
g/cm³
Volume
368.86
ų
Cell a
6.4243
Å
Cell b
6.4243
Å
Cell c
10.3199
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.57 | 10.3199 | 4.6 | (0,0,0,1) |
| 15.93 | 5.5636 | 9.6 | (1,0,-1,0) |
| 17.18 | 5.1600 | 2.8 | (0,0,0,2) |
| 18.11 | 4.8973 | 3.1 | (1,0,-1,1) |
| 23.51 | 3.7833 | 6.6 | (1,0,-1,2) |
| 27.77 | 3.2122 | 2.4 | (2,-1,-1,0) |
| 32.18 | 2.7818 | 25.5 | (2,0,-2,0) |
| 32.84 | 2.7270 | 1.9 | (1,1,-2,2) |
| 34.77 | 2.5800 | 24.5 | (0,0,0,4) |
| 36.70 | 2.4486 | 100.0 | (2,0,-2,2) |
| 38.34 | 2.3478 | 1.3 | (2,-1,-1,3) |
| 38.46 | 2.3406 | 1.9 | (1,0,-1,4) |
| 41.76 | 2.1631 | 1.6 | (2,0,-2,3) |
| 45.07 | 2.0115 | 1.3 | (2,-1,-1,4) |
| 46.64 | 1.9474 | 1.7 | (2,1,-3,2) |
| 48.10 | 1.8917 | 15.2 | (2,0,-2,4) |
| 57.37 | 1.6061 | 17.2 | (4,-2,-2,0) |
| 63.60 | 1.4629 | 16.2 | (2,0,-2,6) |
| 67.32 | 1.3909 | 1.8 | (4,0,-4,0) |
| 68.86 | 1.3635 | 5.9 | (4,-2,-2,4) |
| 68.86 | 1.3635 | 11.9 | (2,2,-4,4) |
| 70.06 | 1.3430 | 8.9 | (4,0,-4,2) |
| 70.06 | 1.3430 | 4.4 | (0,4,-4,2) |
| 73.40 | 1.2900 | 2.0 | (0,0,0,8) |
Energy Properties
Formation Energy/atom
0.05143
eV/atom
Energy/atom
-4.71453
eV/atom
Energy above Hull
0.0899
eV/atom
Uncorrected Energy
-1.7495
eV/atom
Volume/atom
23.05
ų
c/a Ratio
1.6064
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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 · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
1.8830
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.626%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1657
smaller = more stable mixing
VEC
2.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.969
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028165
Reference Citation
The crystal structure and related material properties of CaMg14Cu were obtained from the Materials Project database (MP-ID: mp-1028165, 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_CaMg14Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42432484
_cell_length_b 6.42432431
_cell_length_c 10.31992501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000274
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg14Cu
_chemical_formula_sum 'Ca1 Mg14 Cu1'
_cell_volume 368.86046578
_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
Ca Ca0 1 0.16666700 0.33333300 0.12500000 1.0
Mg Mg1 1 0.17638153 0.83819027 0.12500000 1.0
Mg Mg2 1 0.16176570 0.83088235 0.62500000 1.0
Mg Mg3 1 0.66180973 0.32361847 0.12500000 1.0
Mg Mg4 1 0.66911765 0.33823430 0.62500000 1.0
Mg Mg5 1 0.66180973 0.83819027 0.12500000 1.0
Mg Mg6 1 0.66911765 0.83088235 0.62500000 1.0
Mg Mg7 1 0.33080061 0.16919939 0.39248629 1.0
Mg Mg8 1 0.33080061 0.16919939 0.85751371 1.0
Mg Mg9 1 0.33080061 0.66160222 0.39248629 1.0
Mg Mg10 1 0.33080061 0.66160222 0.85751371 1.0
Mg Mg11 1 0.83839778 0.16919939 0.39248629 1.0
Mg Mg12 1 0.83839778 0.16919939 0.85751371 1.0
Mg Mg13 1 0.83333300 0.66666700 0.36860741 1.0
Mg Mg14 1 0.83333300 0.66666700 0.88139259 1.0
Cu Cu15 1 0.16666700 0.33333300 0.62500000 1.0
