Mg6BW
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017057 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6BW
MP-ID
mp-1017057
Elements
3
Sites
16
Density
3.9723
g/cm³
Volume
284.66
ų
Cell a
4.7957
Å
Cell b
5.5128
Å
Cell c
10.7674
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 16.47 | 5.3837 | 45.3 | (0,0,2) |
| 18.08 | 4.9070 | 100.0 | (0,1,1) |
| 18.50 | 4.7957 | 30.7 | (1,0,0) |
| 24.86 | 3.5810 | 26.8 | (1,0,2) |
| 25.98 | 3.4297 | 85.9 | (1,1,1) |
| 29.70 | 3.0078 | 29.5 | (0,1,3) |
| 32.48 | 2.7564 | 7.8 | (0,2,0) |
| 33.28 | 2.6918 | 9.7 | (0,0,4) |
| 35.22 | 2.5481 | 41.8 | (1,1,3) |
| 36.63 | 2.4535 | 33.6 | (0,2,2) |
| 37.51 | 2.3978 | 33.0 | (2,0,0) |
| 37.64 | 2.3898 | 10.5 | (1,2,0) |
| 38.35 | 2.3473 | 58.1 | (1,0,4) |
| 41.21 | 2.1904 | 9.2 | (2,0,2) |
| 41.34 | 2.1843 | 68.2 | (1,2,2) |
| 41.94 | 2.1544 | 24.8 | (2,1,1) |
| 45.20 | 2.0059 | 11.1 | (0,1,5) |
| 47.19 | 1.9258 | 5.1 | (0,2,4) |
| 48.56 | 1.8750 | 15.8 | (2,1,3) |
| 49.24 | 1.8505 | 14.6 | (1,1,5) |
| 50.38 | 1.8114 | 6.9 | (0,3,1) |
| 50.45 | 1.8091 | 4.6 | (2,2,0) |
| 50.88 | 1.7946 | 1.6 | (0,0,6) |
| 51.01 | 1.7905 | 5.9 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.58386
eV/atom
Energy/atom
-9.88239
eV/atom
Energy above Hull
0.6738
eV/atom
Uncorrected Energy
-3.0730
eV/atom
Volume/atom
17.79
ų
c/a Ratio
2.2452
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0105
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.125
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.5635
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.610%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3936
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.714
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.629
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017057
Reference Citation
The crystal structure and related material properties of Mg6BW were obtained from the Materials Project database (MP-ID: mp-1017057, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg6BW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79565200
_cell_length_b 5.51279300
_cell_length_c 10.76737300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6BW
_chemical_formula_sum 'Mg12 B2 W2'
_cell_volume 284.66174293
_cell_formula_units_Z 2
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 0.50000000 0.24931100 0.42786800 1.0
Mg Mg1 1 0.50000000 0.75068900 0.42786800 1.0
Mg Mg2 1 0.00000000 0.75586700 0.08081100 1.0
Mg Mg3 1 0.00000000 0.24413300 0.08081100 1.0
Mg Mg4 1 0.00000000 0.00000000 0.32374700 1.0
Mg Mg5 1 0.00000000 0.50000000 0.31057200 1.0
Mg Mg6 1 0.50000000 0.74931100 0.92786800 1.0
Mg Mg7 1 0.50000000 0.25068900 0.92786800 1.0
Mg Mg8 1 0.00000000 0.25586700 0.58081100 1.0
Mg Mg9 1 0.00000000 0.74413300 0.58081100 1.0
Mg Mg10 1 0.00000000 0.50000000 0.82374700 1.0
Mg Mg11 1 0.00000000 0.00000000 0.81057200 1.0
B B12 1 0.50000000 0.50000000 0.16794500 1.0
B B13 1 0.50000000 0.00000000 0.66794500 1.0
W W14 1 0.50000000 0.00000000 0.18037500 1.0
W W15 1 0.50000000 0.50000000 0.68037500 1.0
