Mg6SiBiO8
High-Entropy Materials HEAMP-ID: mp-1030926 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6SiBiO8
MP-ID
mp-1030926
Elements
4
Sites
16
Density
4.5562
g/cm³
Volume
186.20
ų
Cell a
9.0725
Å
Cell b
4.5303
Å
Cell c
4.5303
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 9.75 | 9.0725 | 100.0 | (1,0,0) |
| 19.57 | 4.5362 | 37.5 | (2,0,0) |
| 19.60 | 4.5303 | 65.9 | (0,1,0) |
| 21.93 | 4.0531 | 79.9 | (1,1,0) |
| 27.83 | 3.2055 | 64.1 | (2,1,0) |
| 27.85 | 3.2034 | 28.7 | (0,1,1) |
| 29.54 | 3.0242 | 19.6 | (3,0,0) |
| 29.57 | 3.0206 | 41.3 | (1,1,1) |
| 34.27 | 2.6167 | 70.6 | (2,1,1) |
| 35.70 | 2.5152 | 37.9 | (3,1,0) |
| 39.74 | 2.2681 | 38.9 | (4,0,0) |
| 39.80 | 2.2652 | 89.3 | (0,2,0) |
| 41.04 | 2.1990 | 23.5 | (3,1,1) |
| 41.07 | 2.1977 | 15.8 | (1,2,0) |
| 44.68 | 2.0281 | 11.6 | (4,1,0) |
| 44.72 | 2.0265 | 18.3 | (2,2,0) |
| 44.73 | 2.0260 | 16.5 | (0,2,1) |
| 45.89 | 1.9773 | 25.8 | (1,2,1) |
| 49.22 | 1.8511 | 9.2 | (4,1,1) |
| 49.26 | 1.8499 | 27.5 | (2,2,1) |
| 50.28 | 1.8145 | 1.3 | (5,0,0) |
| 50.33 | 1.8130 | 17.7 | (3,2,0) |
| 54.47 | 1.6844 | 7.0 | (5,1,0) |
| 54.52 | 1.6832 | 22.4 | (3,2,1) |
Energy Properties
Formation Energy/atom
-2.25342
eV/atom
Energy/atom
-5.92103
eV/atom
Energy above Hull
0.6715
eV/atom
Uncorrected Energy
-5.5775
eV/atom
Volume/atom
11.64
ų
c/a Ratio
0.4993
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0284
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.063
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
1.2600
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.073%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0039
smaller = more stable mixing
VEC
3.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.591
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1030926
Reference Citation
The crystal structure and related material properties of Mg6SiBiO8 were obtained from the Materials Project database (MP-ID: mp-1030926, 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_Mg6SiBiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07247687
_cell_length_b 4.53029408
_cell_length_c 4.53029408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6SiBiO8
_chemical_formula_sum 'Mg6 Si1 Bi1 O8'
_cell_volume 186.19956377
_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 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.24119310 0.00000000 0.50000000 1.0
Mg Mg3 1 0.75880690 -0.00000000 0.50000000 1.0
Mg Mg4 1 0.24119310 0.50000000 0.00000000 1.0
Mg Mg5 1 0.75880690 0.50000000 -0.00000000 1.0
Si Si6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.18706444 -0.00000000 -0.00000000 1.0
O O9 1 0.81293556 0.00000000 0.00000000 1.0
O O10 1 0.24378051 0.50000000 0.50000000 1.0
O O11 1 0.75621949 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
