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Mg6VBiO8

High-Entropy Materials HEA

MP-ID: mp-1031470 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg6VBiO8
MP-ID
mp-1031470
Elements
4
Sites
16
Density
4.8464
g/cm³
Volume
182.88
ų
Cell a
8.8293
Å
Cell b
4.5511
Å
Cell c
4.5511
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
10.02 8.8293 100.0 (1,0,0)
19.50 4.5511 31.9 (0,1,0)
20.11 4.4147 27.8 (2,0,0)
21.97 4.0453 46.3 (1,1,0)
27.72 3.2181 25.0 (0,1,1)
28.16 3.1688 27.8 (2,1,0)
29.54 3.0236 43.8 (1,1,1)
30.37 2.9431 15.3 (3,0,0)
34.49 2.6005 52.2 (2,1,1)
36.35 2.4714 16.4 (3,1,0)
39.61 2.2756 67.4 (0,2,0)
40.88 2.2073 29.1 (4,0,0)
40.96 2.2036 15.3 (1,2,0)
41.58 2.1718 15.5 (3,1,1)
44.51 2.0353 8.5 (0,2,1)
44.81 2.0227 14.4 (2,2,0)
45.68 1.9861 7.5 (4,1,0)
45.75 1.9833 15.2 (1,2,1)
49.30 1.8484 13.1 (2,2,1)
50.11 1.8203 10.2 (4,1,1)
50.71 1.8002 14.5 (3,2,0)
54.84 1.6740 10.5 (3,2,1)
55.85 1.6463 3.9 (5,1,0)
57.25 1.6091 21.0 (0,2,2)
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Energy Properties

Formation Energy/atom
-2.40241
eV/atom
Energy/atom
-6.29869
eV/atom
Energy above Hull
0.3629
eV/atom
Uncorrected Energy
-5.8489
eV/atom
Volume/atom
11.43
ų
c/a Ratio
0.5155

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.7748
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.020640
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
2.4057
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.988%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0153
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.995
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-1031470
Reference Citation

The crystal structure and related material properties of Mg6VBiO8 were obtained from the Materials Project database (MP-ID: mp-1031470, 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_Mg6VBiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82929747
_cell_length_b   4.55114010
_cell_length_c   4.55114010
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6VBiO8
_chemical_formula_sum   'Mg6 V1 Bi1 O8'
_cell_volume   182.88014552
_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  0.26512921  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.73487079  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.26512921  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.73487079  0.50000000  0.00000000  1.0
  V  V6  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.25772177  0.00000000  0.00000000  1.0
  O  O9  1  0.74227823  0.00000000  0.00000000  1.0
  O  O10  1  0.27423175  0.50000000  0.50000000  1.0
  O  O11  1  0.72576825  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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