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Mg6BiCO8

High-Entropy Materials HEA

MP-ID: mp-1033178 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg6BiCO8
MP-ID
mp-1033178
Elements
4
Sites
16
Density
4.6099
g/cm³
Volume
178.24
ų
Cell a
8.9778
Å
Cell b
4.4557
Å
Cell c
4.4557
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
9.85 8.9778 100.0 (1,0,0)
19.78 4.4889 22.4 (2,0,0)
19.93 4.4557 40.7 (0,1,0)
22.27 3.9912 84.8 (1,1,0)
28.22 3.1623 35.8 (2,1,0)
28.33 3.1507 17.7 (0,1,1)
29.86 2.9926 18.0 (3,0,0)
30.06 2.9729 49.5 (1,1,1)
34.79 2.5789 41.2 (2,1,1)
36.16 2.4843 27.8 (3,1,0)
40.18 2.2444 28.9 (4,0,0)
40.49 2.2279 62.4 (0,2,0)
41.62 2.1698 10.9 (3,1,1)
41.77 2.1623 14.8 (1,2,0)
45.24 2.0045 10.2 (4,1,0)
45.45 1.9956 10.8 (2,2,0)
45.52 1.9927 10.1 (0,2,1)
46.69 1.9453 26.3 (1,2,1)
49.89 1.8280 9.9 (4,1,1)
50.08 1.8213 15.3 (2,2,1)
51.11 1.7870 16.7 (3,2,0)
55.15 1.6654 7.8 (5,1,0)
55.39 1.6586 17.0 (3,2,1)
58.36 1.5812 35.1 (4,2,0)
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Energy Properties

Formation Energy/atom
-1.96918
eV/atom
Energy/atom
-5.87465
eV/atom
Energy above Hull
0.6929
eV/atom
Uncorrected Energy
-5.5312
eV/atom
Volume/atom
11.14
ų
c/a Ratio
0.4963

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.8711
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004890
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
1.1068
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.593%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9937
smaller = more stable mixing
VEC
3.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.152
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-1033178
Reference Citation

The crystal structure and related material properties of Mg6BiCO8 were obtained from the Materials Project database (MP-ID: mp-1033178, 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_Mg6BiCO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97775271
_cell_length_b   4.45572512
_cell_length_c   4.45572512
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6BiCO8
_chemical_formula_sum   'Mg6 Bi1 C1 O8'
_cell_volume   178.23969084
_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  0.22262764  -0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.77737236  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.22262764  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.77737236  0.50000000  -0.00000000  1.0
  Bi  Bi6  1  0.50000000  -0.00000000  -0.00000000  1.0
  C  C7  1  0.00000000  -0.00000000  -0.00000000  1.0
  O  O8  1  0.24180845  -0.00000000  0.00000000  1.0
  O  O9  1  0.75819155  0.00000000  -0.00000000  1.0
  O  O10  1  0.24955331  0.50000000  0.50000000  1.0
  O  O11  1  0.75044669  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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