Mg6SiBi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017330 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6SiBi
MP-ID
mp-1017330
Elements
3
Sites
16
Density
3.4467
g/cm³
Volume
368.94
ų
Cell a
5.1083
Å
Cell b
6.0951
Å
Cell c
11.8496
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 |
|---|---|---|---|
| 14.95 | 5.9248 | 47.6 | (0,0,2) |
| 16.35 | 5.4201 | 82.7 | (0,1,1) |
| 17.36 | 5.1083 | 38.6 | (1,0,0) |
| 22.99 | 3.8688 | 49.0 | (1,0,2) |
| 23.94 | 3.7175 | 87.1 | (1,1,1) |
| 26.90 | 3.3147 | 35.7 | (0,1,3) |
| 29.31 | 3.0475 | 12.5 | (0,2,0) |
| 30.17 | 2.9624 | 28.8 | (0,0,4) |
| 32.19 | 2.7806 | 33.7 | (1,1,3) |
| 33.05 | 2.7101 | 27.5 | (0,2,2) |
| 34.26 | 2.6172 | 15.6 | (1,2,0) |
| 35.01 | 2.5627 | 42.2 | (1,0,4) |
| 35.14 | 2.5542 | 35.1 | (2,0,0) |
| 37.57 | 2.3940 | 100.0 | (1,2,2) |
| 38.38 | 2.3455 | 10.5 | (2,0,2) |
| 38.98 | 2.3105 | 20.7 | (2,1,1) |
| 40.85 | 2.2088 | 11.4 | (0,1,5) |
| 42.56 | 2.1242 | 11.8 | (0,2,4) |
| 44.70 | 2.0274 | 17.4 | (1,1,5) |
| 44.80 | 2.0232 | 18.8 | (2,1,3) |
| 45.29 | 2.0025 | 7.5 | (0,3,1) |
| 45.95 | 1.9749 | 2.1 | (0,0,6) |
| 46.29 | 1.9614 | 9.9 | (1,2,4) |
| 46.38 | 1.9576 | 7.4 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.04991
eV/atom
Energy/atom
-2.33736
eV/atom
Energy above Hull
0.1465
eV/atom
Uncorrected Energy
-2.3374
eV/atom
Volume/atom
23.06
ų
c/a Ratio
2.3197
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0058
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.4135
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.197%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2831
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.366
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.731
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-1017330
Reference Citation
The crystal structure and related material properties of Mg6SiBi were obtained from the Materials Project database (MP-ID: mp-1017330, 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_Mg6SiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10830000
_cell_length_b 6.09508600
_cell_length_c 11.84958500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6SiBi
_chemical_formula_sum 'Mg12 Si2 Bi2'
_cell_volume 368.94308335
_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 0.00000000 0.75629700 0.07843800 1.0
Mg Mg1 1 0.00000000 0.24370300 0.07843800 1.0
Mg Mg2 1 0.00000000 0.00000000 0.32530900 1.0
Mg Mg3 1 0.50000000 0.25731000 0.40674000 1.0
Mg Mg4 1 0.50000000 0.74269000 0.40674000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.17342000 1.0
Mg Mg6 1 0.00000000 0.25629700 0.57843800 1.0
Mg Mg7 1 0.00000000 0.74370300 0.57843800 1.0
Mg Mg8 1 0.00000000 0.50000000 0.82530900 1.0
Mg Mg9 1 0.50000000 0.75731000 0.90674000 1.0
Mg Mg10 1 0.50000000 0.24269000 0.90674000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.67342000 1.0
Si Si12 1 0.00000000 0.50000000 0.37841900 1.0
Si Si13 1 0.00000000 0.00000000 0.87841900 1.0
Bi Bi14 1 0.50000000 0.50000000 0.15249600 1.0
Bi Bi15 1 0.50000000 0.00000000 0.65249600 1.0
