Basic Information
Formula
Mg14CuSi
MP-ID
mp-1026882
Elements
3
Sites
16
Density
2.1201
g/cm³
Volume
338.29
ų
Cell a
6.1759
Å
Cell b
6.1759
Å
Cell c
10.1879
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.48
°
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 |
|---|---|---|---|
| 8.68 | 10.1879 | 19.3 | (0,0,0,1) |
| 16.49 | 5.3765 | 3.8 | (1,0,-1,0) |
| 16.62 | 5.3344 | 3.6 | (1,-1,0,0) |
| 17.41 | 5.0939 | 2.8 | (0,0,0,2) |
| 18.66 | 4.7550 | 5.8 | (1,0,-1,1) |
| 18.78 | 4.7258 | 5.3 | (1,-1,0,1) |
| 24.07 | 3.6978 | 3.1 | (1,0,-1,2) |
| 24.16 | 3.6840 | 1.9 | (1,-1,0,2) |
| 28.92 | 3.0878 | 1.1 | (2,-1,-1,0) |
| 30.24 | 2.9551 | 1.9 | (2,-1,-1,1) |
| 31.15 | 2.8712 | 1.7 | (1,0,-1,3) |
| 31.22 | 2.8647 | 1.1 | (1,-1,0,3) |
| 33.33 | 2.6883 | 23.2 | (2,0,-2,0) |
| 33.60 | 2.6672 | 13.0 | (2,-2,0,0) |
| 33.95 | 2.6406 | 1.4 | (2,-1,-1,2) |
| 34.51 | 2.5993 | 1.3 | (2,0,-2,1) |
| 35.24 | 2.5470 | 38.5 | (0,0,0,4) |
| 37.84 | 2.3775 | 100.0 | (2,0,-2,2) |
| 38.08 | 2.3629 | 46.5 | (2,-2,0,2) |
| 39.27 | 2.2945 | 1.7 | (1,1,-2,3) |
| 39.44 | 2.2846 | 1.0 | (2,-1,-1,3) |
| 42.91 | 2.1078 | 2.7 | (2,0,-2,3) |
| 43.13 | 2.0976 | 1.1 | (2,-2,0,3) |
| 44.46 | 2.0376 | 1.3 | (0,0,0,5) |
Energy Properties
Formation Energy/atom
0.06117
eV/atom
Energy/atom
-1.96078
eV/atom
Energy above Hull
0.1013
eV/atom
Uncorrected Energy
-1.9652
eV/atom
Volume/atom
21.14
ų
c/a Ratio
1.6496
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
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
0.5605
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-1026882
Reference Citation
The crystal structure and related material properties of Mg14CuSi were obtained from the Materials Project database (MP-ID: mp-1026882, 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 6.17594452
_cell_length_b 6.17594452
_cell_length_c 10.18786200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.47661064
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuSi
_chemical_formula_sum 'Mg14 Cu1 Si1'
_cell_volume 338.28820753
_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 0.66474900 0.33525100 0.50000000 1.0
Mg Mg1 1 0.16524700 0.83475300 0.50000000 1.0
Mg Mg2 1 0.65947500 0.84035300 0.00000000 1.0
Mg Mg3 1 0.66749000 0.83190600 0.50000000 1.0
Mg Mg4 1 0.15964700 0.34052500 0.00000000 1.0
Mg Mg5 1 0.16809400 0.33251000 0.50000000 1.0
Mg Mg6 1 0.83632500 0.66158400 0.23082400 1.0
Mg Mg7 1 0.83632500 0.66158400 0.76917600 1.0
Mg Mg8 1 0.33841600 0.16367500 0.23082400 1.0
Mg Mg9 1 0.33841600 0.16367500 0.76917600 1.0
Mg Mg10 1 0.83175400 0.16824600 0.24599200 1.0
Mg Mg11 1 0.83175400 0.16824600 0.75400800 1.0
Mg Mg12 1 0.33233700 0.66766300 0.24767100 1.0
Mg Mg13 1 0.33233700 0.66766300 0.75232900 1.0
Cu Cu14 1 0.66746400 0.33253600 0.00000000 1.0
Si Si15 1 0.17017800 0.82982200 0.00000000 1.0
