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Mg6NiBiO8

High-Entropy Materials HEA

MP-ID: mp-1031681 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg6NiBiO8
MP-ID
mp-1031681
Elements
4
Sites
16
Density
5.0107
g/cm³
Volume
179.45
ų
Cell a
8.9192
Å
Cell b
4.4855
Å
Cell c
4.4855
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
9.92 8.9192 59.8 (1,0,0)
19.79 4.4855 93.0 (0,1,0)
19.91 4.4596 48.0 (2,0,0)
22.18 4.0073 53.8 (1,1,0)
28.13 3.1717 40.6 (0,1,1)
28.22 3.1625 81.3 (2,1,0)
29.90 2.9884 32.1 (1,1,1)
30.06 2.9731 13.3 (3,0,0)
34.71 2.5847 82.4 (2,1,1)
36.25 2.4781 20.4 (3,1,0)
40.21 2.2427 100.0 (0,2,0)
40.45 2.2298 46.0 (4,0,0)
41.52 2.1750 9.5 (1,2,0)
41.64 2.1691 8.0 (3,1,1)
45.20 2.0060 23.1 (0,2,1)
45.26 2.0036 23.9 (2,2,0)
45.42 1.9967 22.0 (4,1,0)
46.40 1.9571 17.3 (1,2,1)
49.85 1.8294 35.1 (2,2,1)
50.00 1.8241 18.8 (4,1,1)
51.01 1.7905 12.5 (3,2,0)
55.24 1.6629 12.7 (3,2,1)
55.43 1.6576 4.5 (5,1,0)
58.17 1.5859 31.0 (0,2,2)
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Energy Properties

Formation Energy/atom
-2.28809
eV/atom
Energy/atom
-5.97788
eV/atom
Energy above Hull
0.3260
eV/atom
Uncorrected Energy
-5.4756
eV/atom
Volume/atom
11.22
ų
c/a Ratio
0.5029

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.4145
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.007880
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
1.2074
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.999%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0036
smaller = more stable mixing
VEC
3.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.767
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-1031681
Reference Citation

The crystal structure and related material properties of Mg6NiBiO8 were obtained from the Materials Project database (MP-ID: mp-1031681, 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_Mg6NiBiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91924039
_cell_length_b   4.48548780
_cell_length_c   4.48548780
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NiBiO8
_chemical_formula_sum   'Mg6 Ni1 Bi1 O8'
_cell_volume   179.45155612
_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  0.22909880  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.77090120  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.22909880  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.77090120  0.50000000  -0.00000000  1.0
  Ni  Ni6  1  -0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.23025404  -0.00000000  -0.00000000  1.0
  O  O9  1  0.76974596  0.00000000  0.00000000  1.0
  O  O10  1  0.24932697  0.50000000  0.50000000  1.0
  O  O11  1  0.75067303  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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