Basic Information
Formula
Mg14NiBi
MP-ID
mp-1028325
Elements
3
Sites
16
Density
2.8665
g/cm³
Volume
352.18
ų
Cell a
6.2769
Å
Cell b
6.2769
Å
Cell c
10.3216
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 |
|---|---|---|---|
| 8.57 | 10.3216 | 21.3 | (0,0,0,1) |
| 16.31 | 5.4360 | 60.4 | (1,0,-1,0) |
| 17.18 | 5.1608 | 18.2 | (0,0,0,2) |
| 18.45 | 4.8097 | 33.6 | (1,0,-1,1) |
| 23.77 | 3.7427 | 32.3 | (1,0,-1,2) |
| 23.77 | 3.7427 | 16.1 | (0,1,-1,2) |
| 25.90 | 3.4405 | 5.5 | (0,0,0,3) |
| 28.44 | 3.1385 | 16.1 | (2,-1,-1,0) |
| 29.75 | 3.0027 | 12.7 | (2,-1,-1,1) |
| 30.76 | 2.9072 | 12.6 | (1,0,-1,3) |
| 32.95 | 2.7180 | 31.3 | (2,0,-2,0) |
| 33.42 | 2.6815 | 21.1 | (2,-1,-1,2) |
| 34.11 | 2.6284 | 9.6 | (2,0,-2,1) |
| 34.77 | 2.5804 | 24.9 | (0,0,0,4) |
| 37.39 | 2.4049 | 100.0 | (2,0,-2,2) |
| 38.62 | 2.3311 | 14.6 | (1,0,-1,4) |
| 38.84 | 2.3187 | 1.5 | (2,-1,-1,3) |
| 38.84 | 2.3187 | 3.0 | (1,1,-2,3) |
| 42.38 | 2.1328 | 3.6 | (2,0,-2,3) |
| 44.08 | 2.0546 | 6.3 | (3,-1,-2,0) |
| 44.08 | 2.0546 | 3.2 | (1,2,-3,0) |
| 44.99 | 2.0151 | 5.2 | (3,-1,-2,1) |
| 44.99 | 2.0151 | 2.6 | (1,2,-3,1) |
| 45.51 | 1.9932 | 3.3 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.03144
eV/atom
Energy/atom
-1.99961
eV/atom
Energy above Hull
0.0881
eV/atom
Uncorrected Energy
-1.9996
eV/atom
Volume/atom
22.01
ų
c/a Ratio
1.6444
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
0.4285
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.524%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2175
smaller = more stable mixing
VEC
2.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.539
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-1028325
Reference Citation
The crystal structure and related material properties of Mg14NiBi were obtained from the Materials Project database (MP-ID: mp-1028325, 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_Mg14NiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27690102
_cell_length_b 6.27690053
_cell_length_c 10.32158232
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NiBi
_chemical_formula_sum 'Mg14 Ni1 Bi1'
_cell_volume 352.18222059
_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 0.16042923 0.83021412 0.12500000 1.0
Mg Mg1 1 0.16703690 0.83351795 0.62500000 1.0
Mg Mg2 1 0.66978588 0.33957077 0.12500000 1.0
Mg Mg3 1 0.66648205 0.33296310 0.62500000 1.0
Mg Mg4 1 0.66978588 0.83021412 0.12500000 1.0
Mg Mg5 1 0.66648205 0.83351795 0.62500000 1.0
Mg Mg6 1 0.33017084 0.16982916 0.35505741 1.0
Mg Mg7 1 0.33017084 0.16982916 0.89494259 1.0
Mg Mg8 1 0.33017084 0.66034268 0.35505741 1.0
Mg Mg9 1 0.33017084 0.66034268 0.89494259 1.0
Mg Mg10 1 0.83965732 0.16982916 0.35505741 1.0
Mg Mg11 1 0.83965732 0.16982916 0.89494259 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37458097 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87541903 1.0
Ni Ni14 1 0.16666700 0.33333300 0.12500000 1.0
Bi Bi15 1 0.16666700 0.33333300 0.62500000 1.0
