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Mg6TiBiO8

High-Entropy Materials HEA

MP-ID: mp-1031345 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg6TiBiO8
MP-ID
mp-1031345
Elements
4
Sites
16
Density
4.7730
g/cm³
Volume
184.62
ų
Cell a
9.0376
Å
Cell b
4.5198
Å
Cell c
4.5198
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
9.79 9.0376 88.1 (1,0,0)
19.64 4.5198 84.1 (0,1,0)
19.65 4.5188 43.2 (2,0,0)
21.99 4.0424 73.2 (1,1,0)
27.92 3.1960 36.5 (0,1,1)
27.92 3.1956 73.9 (2,1,0)
29.65 3.0131 40.0 (1,1,1)
29.65 3.0126 15.3 (3,0,0)
34.37 2.6093 78.9 (2,1,1)
35.82 2.5068 27.2 (3,1,0)
39.89 2.2599 100.0 (0,2,0)
39.90 2.2594 48.1 (4,0,0)
41.17 2.1924 14.0 (1,2,0)
41.18 2.1922 14.3 (3,1,1)
44.84 2.0213 20.7 (0,2,1)
44.84 2.0212 21.2 (2,2,0)
44.85 2.0210 19.9 (4,1,0)
46.01 1.9726 23.7 (1,2,1)
49.39 1.8451 31.7 (2,2,1)
49.40 1.8449 15.9 (4,1,1)
50.48 1.8078 14.5 (3,2,0)
54.68 1.6785 17.0 (3,2,1)
54.69 1.6783 6.4 (5,1,0)
57.69 1.5980 31.0 (0,2,2)
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Energy Properties

Formation Energy/atom
-2.39701
eV/atom
Energy/atom
-6.21901
eV/atom
Energy above Hull
0.5541
eV/atom
Uncorrected Energy
-5.8755
eV/atom
Volume/atom
11.54
ų
c/a Ratio
0.5001

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.4086
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.013050
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
0.000

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
0.1837
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.135%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0200
smaller = more stable mixing
VEC
3.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.400
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1031345
Reference Citation

The crystal structure and related material properties of Mg6TiBiO8 were obtained from the Materials Project database (MP-ID: mp-1031345, 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_Mg6TiBiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03763560
_cell_length_b   4.51976543
_cell_length_c   4.51976543
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiBiO8
_chemical_formula_sum   'Mg6 Ti1 Bi1 O8'
_cell_volume   184.62334644
_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  0.23657836  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.76342164  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.23657836  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.76342164  0.50000000  -0.00000000  1.0
  Ti  Ti6  1  -0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.22894506  0.00000000  0.00000000  1.0
  O  O9  1  0.77105494  0.00000000  -0.00000000  1.0
  O  O10  1  0.24681108  0.50000000  0.50000000  1.0
  O  O11  1  0.75318892  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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