Basic Information
Formula
Mg14CuBi
MP-ID
mp-1026895
Elements
3
Sites
16
Density
2.8372
g/cm³
Volume
358.66
ų
Cell a
6.3143
Å
Cell b
6.3143
Å
Cell c
10.3870
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 |
|---|---|---|---|
| 8.51 | 10.3870 | 20.2 | (0,0,0,1) |
| 16.21 | 5.4684 | 59.7 | (1,0,-1,0) |
| 17.07 | 5.1935 | 18.2 | (0,0,0,2) |
| 18.34 | 4.8388 | 31.6 | (1,0,-1,1) |
| 23.63 | 3.7658 | 50.1 | (1,0,-1,2) |
| 25.73 | 3.4623 | 5.0 | (0,0,0,3) |
| 28.27 | 3.1572 | 16.4 | (2,-1,-1,0) |
| 29.57 | 3.0207 | 11.7 | (2,-1,-1,1) |
| 30.56 | 2.9253 | 11.4 | (1,0,-1,3) |
| 32.75 | 2.7342 | 31.3 | (2,0,-2,0) |
| 33.21 | 2.6978 | 21.5 | (2,-1,-1,2) |
| 33.90 | 2.6441 | 8.9 | (2,0,-2,1) |
| 34.54 | 2.5968 | 25.0 | (0,0,0,4) |
| 37.16 | 2.4194 | 100.0 | (2,0,-2,2) |
| 38.37 | 2.3457 | 14.7 | (1,0,-1,4) |
| 38.59 | 2.3329 | 4.3 | (2,-1,-1,3) |
| 42.11 | 2.1458 | 3.3 | (2,0,-2,3) |
| 43.80 | 2.0669 | 3.4 | (3,-1,-2,0) |
| 43.80 | 2.0669 | 6.7 | (2,1,-3,0) |
| 44.71 | 2.0271 | 7.2 | (3,-1,-2,1) |
| 45.21 | 2.0055 | 9.9 | (2,-1,-1,4) |
| 46.78 | 1.9420 | 2.8 | (1,0,-1,5) |
| 47.34 | 1.9204 | 17.0 | (3,-1,-2,2) |
| 48.34 | 1.8829 | 21.0 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.02666
eV/atom
Energy/atom
-1.89933
eV/atom
Energy above Hull
0.0731
eV/atom
Uncorrected Energy
-1.8993
eV/atom
Volume/atom
22.42
ų
c/a Ratio
1.6450
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
0.000
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
0.5851
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.903%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2160
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.101
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-1026895
Reference Citation
The crystal structure and related material properties of Mg14CuBi were obtained from the Materials Project database (MP-ID: mp-1026895, 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_Mg14CuBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31433863
_cell_length_b 6.31433813
_cell_length_c 10.38701150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000268
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuBi
_chemical_formula_sum 'Mg14 Cu1 Bi1'
_cell_volume 358.65503794
_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 0.16161536 0.83080718 0.12500000 1.0
Mg Mg1 1 0.16727799 0.83363849 0.62500000 1.0
Mg Mg2 1 0.66919282 0.33838464 0.12500000 1.0
Mg Mg3 1 0.66636151 0.33272201 0.62500000 1.0
Mg Mg4 1 0.66919282 0.83080718 0.12500000 1.0
Mg Mg5 1 0.66636151 0.83363849 0.62500000 1.0
Mg Mg6 1 0.33212994 0.16787006 0.35634542 1.0
Mg Mg7 1 0.33212994 0.16787006 0.89365458 1.0
Mg Mg8 1 0.33212994 0.66426089 0.35634542 1.0
Mg Mg9 1 0.33212994 0.66426089 0.89365458 1.0
Mg Mg10 1 0.83573911 0.16787006 0.35634542 1.0
Mg Mg11 1 0.83573911 0.16787006 0.89365458 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37369990 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87630010 1.0
Cu Cu14 1 0.16666700 0.33333300 0.12500000 1.0
Bi Bi15 1 0.16666700 0.33333300 0.62500000 1.0
