Mg14CuC
高熵材料 HEA 传统材料 TRAMP-ID: mp-1026887 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14CuC
MP-ID
mp-1026887
Elements
3
Sites
16
Density
2.1426
g/cm³
Volume
322.27
ų
Cell a
6.1462
Å
Cell b
6.1462
Å
Cell c
9.8510
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 |
|---|---|---|---|
| 8.98 | 9.8510 | 9.9 | (0,0,0,1) |
| 16.66 | 5.3227 | 3.9 | (1,0,-1,0) |
| 18.95 | 4.6829 | 13.0 | (1,0,-1,1) |
| 24.63 | 3.6151 | 1.1 | (1,0,-1,2) |
| 27.16 | 3.2837 | 1.3 | (0,0,0,3) |
| 30.47 | 2.9336 | 4.7 | (2,-1,-1,1) |
| 32.03 | 2.7947 | 4.4 | (1,0,-1,3) |
| 33.68 | 2.6614 | 24.6 | (2,0,-2,0) |
| 34.92 | 2.5693 | 2.2 | (2,0,-2,1) |
| 34.92 | 2.5693 | 1.1 | (0,2,-2,1) |
| 36.48 | 2.4628 | 25.9 | (0,0,0,4) |
| 38.45 | 2.3414 | 100.0 | (2,0,-2,2) |
| 40.19 | 2.2438 | 1.8 | (2,-1,-1,3) |
| 43.78 | 2.0676 | 1.5 | (2,0,-2,3) |
| 46.05 | 1.9711 | 2.9 | (3,-1,-2,1) |
| 49.32 | 1.8477 | 1.0 | (1,0,-1,5) |
| 50.49 | 1.8076 | 14.7 | (2,0,-2,4) |
| 52.40 | 1.7461 | 1.0 | (3,0,-3,1) |
| 53.41 | 1.7154 | 1.3 | (2,1,-3,3) |
| 55.39 | 1.6586 | 1.1 | (2,-1,-1,5) |
| 60.23 | 1.5365 | 5.5 | (4,-2,-2,0) |
| 60.23 | 1.5365 | 11.0 | (2,2,-4,0) |
| 66.97 | 1.3973 | 11.7 | (2,0,-2,6) |
| 66.97 | 1.3973 | 5.9 | (0,2,-2,6) |
Energy Properties
Formation Energy/atom
0.29343
eV/atom
Energy/atom
-4.65433
eV/atom
Energy above Hull
0.3098
eV/atom
Uncorrected Energy
-1.9457
eV/atom
Volume/atom
20.14
ų
c/a Ratio
1.6028
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
0.063
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
0.4332
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.772%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3237
smaller = more stable mixing
VEC
2.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.063
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
ROM Blended-Feature Radar
Rating & Classification
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026887
Reference Citation
The crystal structure and related material properties of Mg14CuC were obtained from the Materials Project database (MP-ID: mp-1026887, 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_Mg14CuC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14614547
_cell_length_b 6.14614501
_cell_length_c 9.85098463
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000244
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuC
_chemical_formula_sum 'Mg14 Cu1 C1'
_cell_volume 322.26704732
_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
Mg Mg0 1 0.16684515 0.83342208 0.12500000 1.0
Mg Mg1 1 0.16433688 0.83216794 0.62500000 1.0
Mg Mg2 1 0.66657792 0.33315485 0.12500000 1.0
Mg Mg3 1 0.66783206 0.33566312 0.62500000 1.0
Mg Mg4 1 0.66657792 0.83342208 0.12500000 1.0
Mg Mg5 1 0.66783206 0.83216794 0.62500000 1.0
Mg Mg6 1 0.32644884 0.17355116 0.37842580 1.0
Mg Mg7 1 0.32644884 0.17355116 0.87157420 1.0
Mg Mg8 1 0.32644884 0.65289868 0.37842580 1.0
Mg Mg9 1 0.32644884 0.65289868 0.87157420 1.0
Mg Mg10 1 0.84710132 0.17355116 0.37842580 1.0
Mg Mg11 1 0.84710132 0.17355116 0.87157420 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37317517 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87682483 1.0
Cu Cu14 1 0.16666700 0.33333300 0.12500000 1.0
C C15 1 0.16666700 0.33333300 0.62500000 1.0
