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Mg6SiBiO8

High-Entropy Materials HEA

MP-ID: mp-1030892 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg6SiBiO8
MP-ID
mp-1030892
Elements
4
Sites
16
Density
4.5458
g/cm³
Volume
186.62
ų
Cell a
8.8873
Å
Cell b
4.5825
Å
Cell c
4.5825
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
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.95 8.8873 100.0 (1,0,0)
19.37 4.5825 55.6 (0,1,0)
19.98 4.4436 29.9 (2,0,0)
21.82 4.0729 84.2 (1,1,0)
27.53 3.2403 26.6 (0,1,1)
27.97 3.1901 47.7 (2,1,0)
29.34 3.0443 46.6 (1,1,1)
30.17 2.9624 18.2 (3,0,0)
34.25 2.6181 59.2 (2,1,1)
36.10 2.4878 25.7 (3,1,0)
39.32 2.2912 83.6 (0,2,0)
40.61 2.2218 35.6 (4,0,0)
40.67 2.2187 15.7 (1,2,0)
41.29 2.1864 16.9 (3,1,1)
44.19 2.0493 14.6 (0,2,1)
44.49 2.0365 15.8 (2,2,0)
45.36 1.9992 13.4 (4,1,0)
45.42 1.9969 26.8 (1,2,1)
48.95 1.8610 22.0 (2,2,1)
49.76 1.8324 11.2 (4,1,1)
50.35 1.8124 17.4 (3,2,0)
54.44 1.6854 16.4 (3,2,1)
55.45 1.6572 7.4 (5,1,0)
56.83 1.6201 26.2 (0,2,2)
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Energy Properties

Formation Energy/atom
-2.25153
eV/atom
Energy/atom
-5.91915
eV/atom
Energy above Hull
0.6734
eV/atom
Uncorrected Energy
-5.5757
eV/atom
Volume/atom
11.66
ų
c/a Ratio
0.5156

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0069
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
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

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1030892
Reference Citation

The crystal structure and related material properties of Mg6SiBiO8 were obtained from the Materials Project database (MP-ID: mp-1030892, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Mg6SiBiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88724931
_cell_length_b   4.58245958
_cell_length_c   4.58245958
_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   186.62277772
_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  0.50000000  -0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.26654509  -0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.73345491  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.26654509  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.73345491  0.50000000  -0.00000000  1.0
  Si  Si6  1  0.00000000  -0.00000000  0.00000000  1.0
  Bi  Bi7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.26754004  0.00000000  0.00000000  1.0
  O  O9  1  0.73245996  -0.00000000  -0.00000000  1.0
  O  O10  1  0.27121776  0.50000000  0.50000000  1.0
  O  O11  1  0.72878224  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
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