Basic Information
Formula
Mg14CoNi
MP-ID
mp-1026903
Elements
3
Sites
16
Density
2.3996
g/cm³
Volume
316.87
ų
Cell a
6.1656
Å
Cell b
6.1656
Å
Cell c
9.6250
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.60 | 5.3396 | 17.9 | (1,0,-1,0) |
| 18.44 | 4.8125 | 3.5 | (0,0,0,2) |
| 24.91 | 3.5748 | 7.7 | (1,0,-1,2) |
| 28.96 | 3.0828 | 3.7 | (2,-1,-1,0) |
| 33.57 | 2.6698 | 26.4 | (2,0,-2,0) |
| 34.55 | 2.5959 | 1.4 | (2,-1,-1,2) |
| 34.55 | 2.5959 | 2.8 | (1,1,-2,2) |
| 37.37 | 2.4062 | 24.3 | (0,0,0,4) |
| 38.56 | 2.3346 | 100.0 | (2,0,-2,2) |
| 41.15 | 2.1938 | 3.5 | (1,0,-1,4) |
| 47.96 | 1.8968 | 1.7 | (2,-1,-1,4) |
| 48.94 | 1.8611 | 5.3 | (3,-1,-2,2) |
| 51.10 | 1.7874 | 15.2 | (2,0,-2,4) |
| 55.01 | 1.6693 | 1.4 | (3,0,-3,2) |
| 60.02 | 1.5414 | 16.6 | (4,-2,-2,0) |
| 68.20 | 1.3750 | 16.9 | (2,0,-2,6) |
| 70.55 | 1.3349 | 1.8 | (4,0,-4,0) |
| 72.88 | 1.2979 | 17.8 | (4,-2,-2,4) |
| 73.64 | 1.2863 | 8.6 | (4,0,-4,2) |
| 73.64 | 1.2863 | 4.3 | (0,4,-4,2) |
| 79.70 | 1.2031 | 2.3 | (0,0,0,8) |
| 82.67 | 1.1673 | 3.3 | (4,0,-4,4) |
| 89.31 | 1.0969 | 2.7 | (2,0,-2,8) |
Energy Properties
Formation Energy/atom
0.11237
eV/atom
Energy/atom
-2.12139
eV/atom
Energy above Hull
0.1417
eV/atom
Uncorrected Energy
-2.1214
eV/atom
Volume/atom
19.80
ų
c/a Ratio
1.5611
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0117
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
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
0.3623
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.548%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1935
smaller = more stable mixing
VEC
2.938
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.914
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-1026903
Reference Citation
The crystal structure and related material properties of Mg14CoNi were obtained from the Materials Project database (MP-ID: mp-1026903, 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_Mg14CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16557958
_cell_length_b 6.16557912
_cell_length_c 9.62494835
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000249
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CoNi
_chemical_formula_sum 'Mg14 Co1 Ni1'
_cell_volume 316.86685331
_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 0.16723886 0.83361893 0.12500000 1.0
Mg Mg1 1 0.16693814 0.83346857 0.62500000 1.0
Mg Mg2 1 0.66638107 0.33276114 0.12500000 1.0
Mg Mg3 1 0.66653143 0.33306186 0.62500000 1.0
Mg Mg4 1 0.66638107 0.83361893 0.12500000 1.0
Mg Mg5 1 0.66653143 0.83346857 0.62500000 1.0
Mg Mg6 1 0.32353390 0.17646610 0.37422709 1.0
Mg Mg7 1 0.32353390 0.17646610 0.87577291 1.0
Mg Mg8 1 0.32353390 0.64706880 0.37422709 1.0
Mg Mg9 1 0.32353390 0.64706880 0.87577291 1.0
Mg Mg10 1 0.85293120 0.17646610 0.37422709 1.0
Mg Mg11 1 0.85293120 0.17646610 0.87577291 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37552484 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87447516 1.0
Co Co14 1 0.16666700 0.33333300 0.12500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.62500000 1.0
