Basic Information
Formula
Mg14CuB
MP-ID
mp-1026874
Elements
3
Sites
16
Density
2.0981
g/cm³
Volume
328.15
ų
Cell a
6.1479
Å
Cell b
6.1479
Å
Cell c
10.0252
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 |
|---|---|---|---|
| 8.82 | 10.0252 | 17.7 | (0,0,0,1) |
| 16.65 | 5.3242 | 5.0 | (1,0,-1,0) |
| 18.87 | 4.7022 | 21.9 | (1,0,-1,1) |
| 24.39 | 3.6496 | 1.3 | (1,0,-1,2) |
| 26.68 | 3.3417 | 1.9 | (0,0,0,3) |
| 30.42 | 2.9389 | 7.5 | (2,-1,-1,1) |
| 31.61 | 2.8304 | 7.0 | (1,0,-1,3) |
| 33.67 | 2.6621 | 36.4 | (2,0,-2,0) |
| 34.87 | 2.5730 | 5.3 | (2,0,-2,1) |
| 35.83 | 2.5063 | 40.4 | (0,0,0,4) |
| 38.28 | 2.3511 | 100.0 | (2,0,-2,2) |
| 38.28 | 2.3511 | 50.0 | (0,2,-2,2) |
| 39.75 | 2.2676 | 1.0 | (1,0,-1,4) |
| 39.85 | 2.2624 | 3.3 | (2,-1,-1,3) |
| 43.46 | 2.0822 | 2.6 | (2,0,-2,3) |
| 46.00 | 1.9730 | 4.6 | (3,-1,-2,1) |
| 48.52 | 1.8764 | 1.8 | (1,0,-1,5) |
| 48.76 | 1.8675 | 1.6 | (3,-1,-2,2) |
| 49.98 | 1.8248 | 22.6 | (2,0,-2,4) |
| 52.35 | 1.7476 | 1.1 | (3,0,-3,1) |
| 53.13 | 1.7239 | 1.0 | (3,-1,-2,3) |
| 53.13 | 1.7239 | 2.1 | (2,1,-3,3) |
| 54.65 | 1.6794 | 1.6 | (2,-1,-1,5) |
| 57.55 | 1.6016 | 1.3 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
0.19102
eV/atom
Energy/atom
-4.59419
eV/atom
Energy above Hull
0.2239
eV/atom
Uncorrected Energy
-1.8845
eV/atom
Volume/atom
20.51
ų
c/a Ratio
1.6307
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
0.4651
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.818%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2197
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.609
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-1026874
Reference Citation
The crystal structure and related material properties of Mg14CuB were obtained from the Materials Project database (MP-ID: mp-1026874, 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_Mg14CuB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14789983
_cell_length_b 6.14789937
_cell_length_c 10.02519597
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuB
_chemical_formula_sum 'Mg14 Cu1 B1'
_cell_volume 328.15348786
_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 0.16576092 0.83287996 0.12500000 1.0
Mg Mg1 1 0.16483799 0.83241849 0.62500000 1.0
Mg Mg2 1 0.66712004 0.33423908 0.12500000 1.0
Mg Mg3 1 0.66758151 0.33516201 0.62500000 1.0
Mg Mg4 1 0.66712004 0.83287996 0.12500000 1.0
Mg Mg5 1 0.66758151 0.83241849 0.62500000 1.0
Mg Mg6 1 0.32677553 0.17322447 0.37682149 1.0
Mg Mg7 1 0.32677553 0.17322447 0.87317851 1.0
Mg Mg8 1 0.32677553 0.65355206 0.37682149 1.0
Mg Mg9 1 0.32677553 0.65355206 0.87317851 1.0
Mg Mg10 1 0.84644794 0.17322447 0.37682149 1.0
Mg Mg11 1 0.84644794 0.17322447 0.87317851 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37397818 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87602182 1.0
Cu Cu14 1 0.16666700 0.33333300 0.12500000 1.0
B B15 1 0.16666700 0.33333300 0.62500000 1.0
