Mg14ZnB
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1027886 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14ZnB
MP-ID
mp-1027886
Elements
3
Sites
16
Density
2.0824
g/cm³
Volume
332.12
ų
Cell a
6.1833
Å
Cell b
6.1833
Å
Cell c
10.0307
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 | 10.0307 | 16.1 | (0,0,0,1) |
| 16.55 | 5.3549 | 5.3 | (1,0,-1,0) |
| 17.68 | 5.0154 | 1.0 | (0,0,0,2) |
| 18.79 | 4.7239 | 22.3 | (1,0,-1,1) |
| 24.32 | 3.6605 | 1.1 | (1,0,-1,2) |
| 26.66 | 3.3436 | 2.8 | (0,0,0,3) |
| 30.25 | 2.9545 | 2.8 | (2,-1,-1,1) |
| 30.25 | 2.9545 | 5.7 | (1,1,-2,1) |
| 31.55 | 2.8361 | 8.4 | (1,0,-1,3) |
| 33.47 | 2.6774 | 24.4 | (2,0,-2,0) |
| 33.47 | 2.6774 | 12.2 | (0,2,-2,0) |
| 34.07 | 2.6318 | 1.1 | (2,-1,-1,2) |
| 34.68 | 2.5869 | 6.0 | (2,0,-2,1) |
| 35.81 | 2.5077 | 39.6 | (0,0,0,4) |
| 38.10 | 2.3619 | 100.0 | (2,0,-2,2) |
| 38.10 | 2.3619 | 50.0 | (0,2,-2,2) |
| 39.69 | 2.2710 | 1.1 | (1,0,-1,4) |
| 39.71 | 2.2700 | 2.8 | (2,-1,-1,3) |
| 43.29 | 2.0899 | 2.4 | (2,0,-2,3) |
| 45.73 | 1.9840 | 5.0 | (3,-1,-2,1) |
| 48.46 | 1.8786 | 1.6 | (1,0,-1,5) |
| 48.50 | 1.8769 | 1.7 | (3,-1,-2,2) |
| 49.82 | 1.8303 | 22.5 | (2,0,-2,4) |
| 52.04 | 1.7574 | 1.9 | (3,0,-3,1) |
Energy Properties
Formation Energy/atom
0.19750
eV/atom
Energy/atom
-1.72536
eV/atom
Energy above Hull
0.2221
eV/atom
Uncorrected Energy
-1.7254
eV/atom
Volume/atom
20.76
ų
c/a Ratio
1.6222
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.063
High-Entropy Alloy Features
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
0.4995
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.479%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1899
smaller = more stable mixing
VEC
2.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.696
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.714
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027886
Reference Citation
The crystal structure and related material properties of Mg14ZnB were obtained from the Materials Project database (MP-ID: mp-1027886, 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_Mg14ZnB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18326216
_cell_length_b 6.18326169
_cell_length_c 10.03074346
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000250
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZnB
_chemical_formula_sum 'Mg14 Zn1 B1'
_cell_volume 332.12306091
_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 0.16886701 0.83443301 0.12500000 1.0
Mg Mg1 1 0.16350164 0.83175032 0.62500000 1.0
Mg Mg2 1 0.66556699 0.33113299 0.12500000 1.0
Mg Mg3 1 0.66824968 0.33649836 0.62500000 1.0
Mg Mg4 1 0.66556699 0.83443301 0.12500000 1.0
Mg Mg5 1 0.66824968 0.83175032 0.62500000 1.0
Mg Mg6 1 0.32737166 0.17262834 0.38165587 1.0
Mg Mg7 1 0.32737166 0.17262834 0.86834413 1.0
Mg Mg8 1 0.32737166 0.65474431 0.38165587 1.0
Mg Mg9 1 0.32737166 0.65474431 0.86834413 1.0
Mg Mg10 1 0.84525569 0.17262834 0.38165587 1.0
Mg Mg11 1 0.84525569 0.17262834 0.86834413 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37197715 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87802285 1.0
Zn Zn14 1 0.16666700 0.33333300 0.12500000 1.0
B B15 1 0.16666700 0.33333300 0.62500000 1.0
