Basic Information
Formula
Mg14CuMo
MP-ID
mp-1026872
Elements
3
Sites
16
Density
2.5040
g/cm³
Volume
331.41
ų
Cell a
6.2506
Å
Cell b
6.2506
Å
Cell c
9.7947
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 |
|---|---|---|---|
| 9.03 | 9.7947 | 2.4 | (0,0,0,1) |
| 16.38 | 5.4132 | 30.0 | (1,0,-1,0) |
| 18.11 | 4.8973 | 6.8 | (0,0,0,2) |
| 18.73 | 4.7378 | 2.5 | (1,0,-1,1) |
| 24.51 | 3.6317 | 17.2 | (1,0,-1,2) |
| 28.56 | 3.1253 | 7.0 | (2,-1,-1,0) |
| 33.10 | 2.7066 | 18.5 | (2,0,-2,0) |
| 33.10 | 2.7066 | 9.3 | (0,2,-2,0) |
| 34.03 | 2.6346 | 2.8 | (2,-1,-1,2) |
| 34.03 | 2.6346 | 5.7 | (1,1,-2,2) |
| 36.70 | 2.4487 | 24.3 | (0,0,0,4) |
| 37.98 | 2.3689 | 100.0 | (2,0,-2,2) |
| 40.43 | 2.2310 | 6.2 | (1,0,-1,4) |
| 44.27 | 2.0460 | 1.9 | (2,1,-3,0) |
| 47.15 | 1.9275 | 3.4 | (2,-1,-1,4) |
| 48.20 | 1.8879 | 8.4 | (3,-1,-2,2) |
| 50.25 | 1.8158 | 16.3 | (2,0,-2,4) |
| 50.59 | 1.8044 | 1.4 | (3,0,-3,0) |
| 54.17 | 1.6931 | 2.3 | (3,0,-3,2) |
| 58.81 | 1.5701 | 1.6 | (2,1,-3,4) |
| 59.11 | 1.5629 | 1.4 | (1,0,-1,6) |
| 59.12 | 1.5627 | 5.6 | (4,-2,-2,0) |
| 59.12 | 1.5627 | 11.2 | (2,2,-4,0) |
| 61.79 | 1.5014 | 1.6 | (4,-1,-3,0) |
Energy Properties
Formation Energy/atom
0.13771
eV/atom
Energy/atom
-2.22300
eV/atom
Energy above Hull
0.1562
eV/atom
Uncorrected Energy
-2.2230
eV/atom
Volume/atom
20.71
ų
c/a Ratio
1.5670
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1426
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000430
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
1.3889
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.729%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2425
smaller = more stable mixing
VEC
2.813
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.978
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026872
Reference Citation
The crystal structure and related material properties of Mg14CuMo were obtained from the Materials Project database (MP-ID: mp-1026872, 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_Mg14CuMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25063286
_cell_length_b 6.25063237
_cell_length_c 9.79468706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuMo
_chemical_formula_sum 'Mg14 Cu1 Mo1'
_cell_volume 331.41268905
_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 0.16563993 0.83281946 0.12500000 1.0
Mg Mg1 1 0.16973642 0.83486771 0.62500000 1.0
Mg Mg2 1 0.66718054 0.33436007 0.12500000 1.0
Mg Mg3 1 0.66513229 0.33026358 0.62500000 1.0
Mg Mg4 1 0.66718054 0.83281946 0.12500000 1.0
Mg Mg5 1 0.66513229 0.83486771 0.62500000 1.0
Mg Mg6 1 0.32544268 0.17455732 0.37601069 1.0
Mg Mg7 1 0.32544268 0.17455732 0.87398931 1.0
Mg Mg8 1 0.32544268 0.65088636 0.37601069 1.0
Mg Mg9 1 0.32544268 0.65088636 0.87398931 1.0
Mg Mg10 1 0.84911364 0.17455732 0.37601069 1.0
Mg Mg11 1 0.84911364 0.17455732 0.87398931 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37618250 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87381750 1.0
Cu Cu14 1 0.16666700 0.33333300 0.12500000 1.0
Mo Mo15 1 0.16666700 0.33333300 0.62500000 1.0
