Basic Information
Formula
Mg14CuSi
MP-ID
mp-1026863
Elements
3
Sites
16
Density
2.1339
g/cm³
Volume
336.10
ų
Cell a
6.1732
Å
Cell b
6.1732
Å
Cell c
10.1840
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 |
|---|---|---|---|
| 8.68 | 10.1840 | 8.2 | (0,0,0,1) |
| 16.58 | 5.3461 | 10.3 | (1,0,-1,0) |
| 17.42 | 5.0920 | 2.5 | (0,0,0,2) |
| 18.75 | 4.7335 | 8.7 | (1,0,-1,1) |
| 24.14 | 3.6872 | 5.6 | (1,0,-1,2) |
| 28.93 | 3.0866 | 2.2 | (2,-1,-1,0) |
| 30.26 | 2.9539 | 2.9 | (2,-1,-1,1) |
| 31.21 | 2.8657 | 2.6 | (1,0,-1,3) |
| 33.52 | 2.6731 | 24.5 | (2,0,-2,0) |
| 33.52 | 2.6731 | 12.2 | (2,-2,0,0) |
| 33.96 | 2.6395 | 1.9 | (2,-1,-1,2) |
| 34.70 | 2.5855 | 1.9 | (2,0,-2,1) |
| 35.25 | 2.5460 | 41.2 | (0,0,0,4) |
| 38.02 | 2.3668 | 100.0 | (2,0,-2,2) |
| 38.02 | 2.3668 | 50.0 | (2,-2,0,2) |
| 39.19 | 2.2986 | 2.3 | (1,0,-1,4) |
| 39.46 | 2.2837 | 1.5 | (2,-1,-1,3) |
| 45.78 | 1.9820 | 1.8 | (3,-1,-2,1) |
| 48.47 | 1.8782 | 2.9 | (3,-1,-2,2) |
| 49.44 | 1.8436 | 23.4 | (2,0,-2,4) |
| 59.94 | 1.5433 | 8.2 | (2,2,-4,0) |
| 59.94 | 1.5433 | 16.4 | (4,-2,-2,0) |
| 65.10 | 1.4329 | 18.9 | (2,0,-2,6) |
| 65.10 | 1.4329 | 9.5 | (2,-2,0,6) |
Energy Properties
Formation Energy/atom
0.06238
eV/atom
Energy/atom
-1.95956
eV/atom
Energy above Hull
0.1025
eV/atom
Uncorrected Energy
-1.9640
eV/atom
Volume/atom
21.01
ų
c/a Ratio
1.6497
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0213
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
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
0.5605
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.083%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1951
smaller = more stable mixing
VEC
2.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.859
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-1026863
Reference Citation
The crystal structure and related material properties of Mg14CuSi were obtained from the Materials Project database (MP-ID: mp-1026863, 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_Mg14CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17318745
_cell_length_b 6.17318745
_cell_length_c 10.18396500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999415
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuSi
_chemical_formula_sum 'Mg14 Cu1 Si1'
_cell_volume 336.09843107
_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 0.99899800 0.49949900 0.00000000 1.0
Mg Mg1 1 0.99943400 0.49971700 0.50000000 1.0
Mg Mg2 1 0.50050100 0.00100200 0.00000000 1.0
Mg Mg3 1 0.50028300 0.00056600 0.50000000 1.0
Mg Mg4 1 0.50050100 0.49949900 0.00000000 1.0
Mg Mg5 1 0.50028300 0.49971700 0.50000000 1.0
Mg Mg6 1 0.16236100 0.83763900 0.24745300 1.0
Mg Mg7 1 0.16236100 0.83763900 0.75254700 1.0
Mg Mg8 1 0.16236100 0.32472300 0.24745300 1.0
Mg Mg9 1 0.16236100 0.32472300 0.75254700 1.0
Mg Mg10 1 0.67527700 0.83763900 0.24745300 1.0
Mg Mg11 1 0.67527700 0.83763900 0.75254700 1.0
Mg Mg12 1 0.66666700 0.33333300 0.24844200 1.0
Mg Mg13 1 0.66666700 0.33333300 0.75155800 1.0
Cu Cu14 1 0.00000000 0.00000000 0.00000000 1.0
Si Si15 1 0.00000000 0.00000000 0.50000000 1.0
