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Re4BiO12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1173445 · Space group: P1 (#1)

Basic Information

Formula
Re4BiO12
MP-ID
mp-1173445
Elements
3
Sites
17
Density
5.8976
g/cm³
Volume
322.61
ų
Cell a
4.5926
Å
Cell b
6.1745
Å
Cell c
13.1541
Å
α Angle
82.79
°
β Angle
71.08
°
γ Angle
66.11
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.10 12.4430 98.2 (0,0,1)
14.24 6.2215 21.5 (0,0,2)
15.70 5.6453 100.0 (0,1,0)
17.20 5.1541 3.9 (0,1,-1)
17.29 5.1279 18.7 (0,1,1)
20.63 4.3049 6.0 (1,1,1)
21.16 4.1982 6.0 (1,0,1)
21.18 4.1949 67.9 (0,1,-2)
21.32 4.1668 25.1 (0,1,2)
21.42 4.1477 7.4 (0,0,3)
21.66 4.1026 64.7 (1,1,0)
22.03 4.0348 13.6 (1,1,2)
22.20 4.0038 31.2 (1,0,0)
22.50 3.9525 11.7 (1,0,2)
24.83 3.5856 11.6 (1,1,-1)
25.34 3.5149 5.2 (1,0,-1)
25.48 3.4962 3.5 (1,1,3)
25.85 3.4462 2.3 (1,0,3)
26.58 3.3533 10.7 (0,1,-3)
26.76 3.3318 3.0 (0,1,3)
29.50 3.0280 20.1 (1,1,-2)
29.96 2.9825 37.9 (1,0,-2)
30.17 2.9625 1.6 (1,2,1)
30.33 2.9474 30.2 (1,1,4)
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Energy Properties

Formation Energy/atom
-1.39000
eV/atom
Energy/atom
-8.04047
eV/atom
Energy above Hull
0.6230
eV/atom
Uncorrected Energy
-7.7122
eV/atom
Volume/atom
18.98
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.1520
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000470
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.706
Element Family
Metalloid-Nonmetal
Solute Fraction
0.294
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7530
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.2602
J/mol·K
Ω Parameter
3.0725
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.659%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6912
smaller = more stable mixing
VEC
4.765
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.802
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6854
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.474
Family
O-rich Multi-Component
Matrix Element
O · 0.706

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1173445
Reference Citation

The crystal structure and related material properties of Re4BiO12 were obtained from the Materials Project database (MP-ID: mp-1173445, 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_Re4BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59262952
_cell_length_b   6.17445416
_cell_length_c   13.15406666
_cell_angle_alpha   82.79113703
_cell_angle_beta   71.07809252
_cell_angle_gamma   66.10977027
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re4BiO12
_chemical_formula_sum   'Re4 Bi1 O12'
_cell_volume   322.61399744
_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
  Re  Re0  1  0.04842200  0.98967300  0.31294900  1.0
  Re  Re1  1  0.04361500  0.03465900  0.81324100  1.0
  Re  Re2  1  0.88610600  0.89707700  0.17366400  1.0
  Re  Re3  1  0.89533200  0.97167900  0.64773400  1.0
  Bi  Bi4  1  0.51855100  0.57750500  0.48219500  1.0
  O  O5  1  0.16176600  0.70077800  0.38070800  1.0
  O  O6  1  0.29933500  0.95485800  0.54801000  1.0
  O  O7  1  0.40958800  0.06554000  0.23409700  1.0
  O  O8  1  0.49290500  0.92630600  0.74803500  1.0
  O  O9  1  0.67931300  0.20649600  0.39323900  1.0
  O  O10  1  0.07684700  0.02213200  0.05995500  1.0
  O  O11  1  0.14475800  0.56215500  0.15827200  1.0
  O  O12  1  0.79576200  0.60096600  0.22367100  1.0
  O  O13  1  0.89757700  0.85653400  0.91011600  1.0
  O  O14  1  0.65246100  0.26084600  0.61691300  1.0
  O  O15  1  0.02686700  0.65598700  0.60774800  1.0
  O  O16  1  0.83879800  0.33681000  0.83245400  1.0
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