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HfMg6BiO8

High-Entropy Materials HEA

MP-ID: mp-1033246 · Space group: P4/mmm (#123)

Basic Information

Formula
HfMg6BiO8
MP-ID
mp-1033246
Elements
4
Sites
16
Density
5.4096
g/cm³
Volume
202.99
ų
Cell a
10.4669
Å
Cell b
4.4038
Å
Cell c
4.4038
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
8.45 10.4669 3.9 (1,0,0)
16.94 5.2335 75.0 (2,0,0)
20.16 4.4038 92.5 (0,1,0)
26.45 3.3696 100.0 (2,1,0)
28.67 3.1140 40.0 (0,1,1)
32.75 2.7347 3.5 (3,1,0)
33.49 2.6761 83.2 (2,1,1)
34.27 2.6167 44.8 (4,0,0)
38.76 2.3232 1.8 (3,1,1)
40.08 2.2496 31.1 (4,1,0)
40.99 2.2019 62.7 (0,2,0)
44.65 2.0296 26.8 (2,2,0)
45.27 2.0033 20.4 (4,1,1)
46.09 1.9695 22.7 (0,2,1)
49.45 1.8433 37.9 (2,2,1)
52.45 1.7445 6.2 (6,0,0)
53.42 1.7151 1.5 (3,2,1)
54.46 1.6848 45.3 (4,2,0)
56.76 1.6219 13.7 (6,1,0)
58.67 1.5736 21.3 (4,2,1)
59.36 1.5570 19.8 (0,2,2)
60.87 1.5219 19.5 (6,1,1)
62.21 1.4924 10.2 (2,2,2)
63.36 1.4680 4.5 (0,3,0)
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Energy Properties

Formation Energy/atom
-2.40438
eV/atom
Energy/atom
-6.35523
eV/atom
Energy above Hull
0.6281
eV/atom
Uncorrected Energy
-6.0117
eV/atom
Volume/atom
12.69
ų
c/a Ratio
0.4207

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
1.7792
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.424%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0347
smaller = more stable mixing
VEC
3.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.797
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-1033246
Reference Citation

The crystal structure and related material properties of HfMg6BiO8 were obtained from the Materials Project database (MP-ID: mp-1033246, 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_HfMg6BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.46689203
_cell_length_b   4.40384347
_cell_length_c   4.40384347
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6BiO8
_chemical_formula_sum   'Hf1 Mg6 Bi1 O8'
_cell_volume   202.99320115
_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
  Hf  Hf0  1  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.23147913  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.76852087  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.23147913  0.50000000  -0.00000000  1.0
  Mg  Mg6  1  0.76852087  0.50000000  0.00000000  1.0
  Bi  Bi7  1  0.00000000  0.00000000  -0.00000000  1.0
  O  O8  1  0.30395575  0.00000000  0.00000000  1.0
  O  O9  1  0.69604425  -0.00000000  -0.00000000  1.0
  O  O10  1  0.21279338  0.50000000  0.50000000  1.0
  O  O11  1  0.78720662  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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