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Bi2AuO5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-618309 · Space group: P4/ncc (#130)

Basic Information

Formula
Bi2AuO5
MP-ID
mp-618309
Elements
3
Sites
32
Density
10.6959
g/cm³
Volume
431.55
ų
Cell a
8.6518
Å
Cell b
8.6518
Å
Cell c
5.7653
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
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
14.48 6.1177 2.5 (1,1,0)
20.53 4.3259 4.2 (2,0,0)
27.77 3.2127 100.0 (2,1,1)
29.20 3.0589 11.1 (2,2,0)
31.02 2.8827 11.1 (0,0,2)
32.73 2.7359 56.2 (3,1,0)
32.75 2.7348 18.4 (1,0,2)
34.39 2.6077 11.7 (1,1,2)
37.49 2.3988 9.2 (2,0,2)
38.96 2.3116 12.7 (2,1,2)
40.73 2.2153 10.4 (3,2,1)
41.76 2.1629 1.5 (4,0,0)
44.43 2.0392 2.6 (3,3,0)
44.44 2.0388 4.7 (3,0,2)
45.72 1.9844 10.5 (3,1,2)
46.03 1.9718 11.9 (4,1,1)
46.97 1.9346 14.9 (4,2,0)
49.42 1.8442 7.3 (3,2,2)
52.92 1.7301 17.0 (4,0,2)
53.22 1.7212 20.7 (2,1,3)
54.05 1.6968 4.2 (5,1,0)
54.06 1.6965 7.2 (4,1,2)
55.17 1.6648 14.1 (3,3,2)
55.44 1.6573 1.0 (4,3,1)
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Energy Properties

Formation Energy/atom
-1.24840
eV/atom
Energy/atom
-5.72262
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.5967
eV/atom
Volume/atom
13.49
ų
c/a Ratio
0.6664

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
124.209
GPa
GVRH
53.326
GPa
Young's Modulus E
139.950
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.329
Vickers Hardness Est.
4.615
GPa
Ductility
Brittle
Anisotropy
0.418
Lame λ
88.658
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
3.9396
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.233%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6219
smaller = more stable mixing
VEC
5.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.641
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.600
Family
O-rich Multi-Component
Matrix Element
O · 0.625

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4180
Homogeneous Poisson ν
0.3120
Debye Temperature
325.4
K
Sound Velocity
2,497.9
m/s
Homogeneity
0.3120

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-618309
Reference Citation

The crystal structure and related material properties of Bi2AuO5 were obtained from the Materials Project database (MP-ID: mp-618309, 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_Bi2AuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65175316
_cell_length_b   8.65175316
_cell_length_c   5.76529422
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2AuO5
_chemical_formula_sum   'Bi8 Au4 O20'
_cell_volume   431.54860396
_cell_formula_units_Z   4
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
  Bi  Bi0  1  0.35221921  0.64778079  0.25000000  1.0
  Bi  Bi1  1  0.85221921  0.14778079  0.75000000  1.0
  Bi  Bi2  1  0.64778079  0.64778079  0.75000000  1.0
  Bi  Bi3  1  0.64778079  0.35221921  0.25000000  1.0
  Bi  Bi4  1  0.85221921  0.85221921  0.25000000  1.0
  Bi  Bi5  1  0.14778079  0.85221921  0.75000000  1.0
  Bi  Bi6  1  0.35221921  0.35221921  0.75000000  1.0
  Bi  Bi7  1  0.14778079  0.14778079  0.25000000  1.0
  Au  Au8  1  0.50000000  -0.00000000  0.39925359  1.0
  Au  Au9  1  0.50000000  -0.00000000  0.89925359  1.0
  Au  Au10  1  0.00000000  0.50000000  0.10074641  1.0
  Au  Au11  1  0.00000000  0.50000000  0.60074641  1.0
  O  O12  1  0.08030929  0.28526208  0.61469178  1.0
  O  O13  1  0.91969071  0.28526208  0.11469178  1.0
  O  O14  1  0.91969071  0.71473792  0.61469178  1.0
  O  O15  1  0.71473792  0.91969071  0.88530822  1.0
  O  O16  1  0.21473792  0.58030929  0.61469178  1.0
  O  O17  1  0.41969071  0.78526208  0.88530822  1.0
  O  O18  1  0.41969071  0.21473792  0.38530822  1.0
  O  O19  1  0.78526208  0.58030929  0.11469178  1.0
  O  O20  1  0.28526208  0.91969071  0.38530822  1.0
  O  O21  1  0.58030929  0.21473792  0.88530822  1.0
  O  O22  1  0.50000000  0.50000000  -0.00000000  1.0
  O  O23  1  0.50000000  0.50000000  0.50000000  1.0
  O  O24  1  0.78526208  0.41969071  0.61469178  1.0
  O  O25  1  0.08030929  0.71473792  0.11469178  1.0
  O  O26  1  0.28526208  0.08030929  0.88530822  1.0
  O  O27  1  0.58030929  0.78526208  0.38530822  1.0
  O  O28  1  0.21473792  0.41969071  0.11469178  1.0
  O  O29  1  0.00000000  -0.00000000  -0.00000000  1.0
  O  O30  1  0.00000000  -0.00000000  0.50000000  1.0
  O  O31  1  0.71473792  0.08030929  0.38530822  1.0
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