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Bi3(PO5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-584116 · Space group: P1 (#1)

Basic Information

Formula
Bi3(PO5)2
MP-ID
mp-584116
Elements
3
Sites
15
Density
6.0603
g/cm³
Volume
232.60
ų
Cell a
5.5659
Å
Cell b
6.7940
Å
Cell c
7.0648
Å
α Angle
108.08
°
β Angle
109.24
°
γ Angle
96.64
°
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
14.14 6.2653 94.4 (0,1,0)
14.30 6.1925 3.1 (0,0,1)
15.95 5.5556 64.4 (0,1,-1)
17.40 5.0976 12.0 (1,0,0)
17.75 4.9977 20.4 (1,0,-1)
19.60 4.5290 47.0 (1,-1,0)
22.06 4.0302 81.1 (1,1,-1)
23.45 3.7944 16.6 (1,-1,-1)
23.66 3.7608 43.4 (0,1,1)
25.06 3.5541 8.6 (1,1,0)
25.22 3.5311 24.7 (1,-1,1)
26.61 3.3504 100.0 (1,0,1)
26.69 3.3394 19.1 (0,2,-1)
26.97 3.3063 25.4 (0,1,-2)
27.31 3.2661 81.2 (1,0,-2)
27.66 3.2254 9.3 (1,1,-2)
28.49 3.1327 11.1 (0,2,0)
28.83 3.0963 9.1 (0,0,2)
29.62 3.0155 76.1 (1,-2,0)
31.28 2.8599 13.8 (1,-2,1)
32.23 2.7778 29.0 (0,2,-2)
32.40 2.7633 48.0 (2,0,-1)
32.79 2.7313 39.2 (1,2,-1)
33.82 2.6508 27.9 (1,-1,-2)
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Energy Properties

Formation Energy/atom
-2.14362
eV/atom
Energy/atom
-6.94233
eV/atom
Energy above Hull
0.0798
eV/atom
Uncorrected Energy
-6.4843
eV/atom
Volume/atom
15.51
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
0.8156
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003510
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.133

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1571
J/mol·K
Ω Parameter
0.4781
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.473%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6392
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.811
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7836
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.575
Family
Interstitial Alloy
Matrix Element
O · 0.667

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-584116
Reference Citation

The crystal structure and related material properties of Bi3(PO5)2 were obtained from the Materials Project database (MP-ID: mp-584116, 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_Bi3(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56587200
_cell_length_b   6.79401323
_cell_length_c   7.06478486
_cell_angle_alpha   108.07744304
_cell_angle_beta   109.24430918
_cell_angle_gamma   96.64269130
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3(PO5)2
_chemical_formula_sum   'Bi3 P2 O10'
_cell_volume   232.59657725
_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
  Bi  Bi0  1  0.60107600  0.82324300  0.24605400  1.0
  Bi  Bi1  1  0.26447200  0.58998900  0.67499300  1.0
  Bi  Bi2  1  0.01817400  0.99769300  0.99172200  1.0
  P  P3  1  0.61535100  0.38880400  0.33459900  1.0
  P  P4  1  0.24912400  0.05580900  0.57907500  1.0
  O  O5  1  0.08550800  0.91060800  0.65470400  1.0
  O  O6  1  0.19510200  0.72833900  0.98372000  1.0
  O  O7  1  0.66016500  0.77114500  0.93463400  1.0
  O  O8  1  0.05695900  0.02695700  0.34609000  1.0
  O  O9  1  0.38118700  0.48600100  0.36084300  1.0
  O  O10  1  0.49220300  0.97222000  0.57618400  1.0
  O  O11  1  0.82630700  0.41894400  0.55563300  1.0
  O  O12  1  0.73572200  0.50453200  0.21748200  1.0
  O  O13  1  0.50262200  0.14558900  0.19424500  1.0
  O  O14  1  0.31905700  0.28978700  0.73598800  1.0
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