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Cu2BiPO6

High-Entropy Materials HEA

MP-ID: mp-617247 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula
Cu2BiPO6
MP-ID
mp-617247
Elements
4
Sites
40
Density
6.2654
g/cm³
Volume
490.88
ų
Cell a
5.1741
Å
Cell b
7.8853
Å
Cell c
12.0318
Å
α Angle
90.05
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
13.42 6.5977 63.6 (0,1,-1)
13.43 6.5927 63.4 (0,1,1)
14.73 6.0159 51.7 (0,0,2)
18.54 4.7848 5.8 (0,1,-2)
18.56 4.7810 5.8 (0,1,2)
20.53 4.3259 9.0 (1,-1,0)
20.53 4.3259 9.0 (1,1,0)
21.83 4.0714 62.2 (1,1,-1)
21.84 4.0702 31.1 (1,-1,-1)
21.84 4.0702 31.1 (1,1,1)
22.55 3.9427 43.6 (0,2,0)
22.67 3.9228 24.3 (1,0,-2)
22.67 3.9228 24.3 (1,0,2)
23.74 3.7476 3.7 (0,2,-1)
23.75 3.7457 3.7 (0,2,1)
24.90 3.5760 4.9 (0,1,-3)
24.92 3.5736 4.9 (0,1,3)
25.35 3.5129 1.9 (1,1,-2)
27.03 3.2988 4.8 (0,2,-2)
27.05 3.2963 4.8 (0,2,2)
29.43 3.0351 3.2 (1,-2,1)
29.43 3.0351 3.2 (1,2,-1)
29.44 3.0341 3.2 (1,-2,-1)
29.44 3.0341 3.2 (1,2,1)
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Energy Properties

Formation Energy/atom
-1.75327
eV/atom
Energy/atom
-6.47244
eV/atom
Energy above Hull
0.0724
eV/atom
Uncorrected Energy
-6.0602
eV/atom
Volume/atom
12.27
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.0507
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.014360
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.100

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
1.9075
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.575%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7082
smaller = more stable mixing
VEC
5.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.854
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)
aaacegbk aaaduuyu aaaeftzj

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-617247
Reference Citation

The crystal structure and related material properties of Cu2BiPO6 were obtained from the Materials Project database (MP-ID: mp-617247, 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_Cu2BiPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17404900
_cell_length_b   7.88532369
_cell_length_c   12.03175502
_cell_angle_alpha   90.04746366
_cell_angle_beta   90.00004595
_cell_angle_gamma   90.00004394
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BiPO6
_chemical_formula_sum   'Cu8 Bi4 P4 O24'
_cell_volume   490.88401974
_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
  Cu  Cu0  1  0.24999600  0.68347400  0.93071500  1.0
  Cu  Cu1  1  0.74999800  0.81210300  0.58848700  1.0
  Cu  Cu2  1  0.75000300  0.18341900  0.56907500  1.0
  Cu  Cu3  1  0.74999900  0.68801600  0.08847900  1.0
  Cu  Cu4  1  0.25000000  0.31193700  0.91156600  1.0
  Cu  Cu5  1  0.24999900  0.18796700  0.41146200  1.0
  Cu  Cu6  1  0.25000400  0.81665100  0.43093200  1.0
  Cu  Cu7  1  0.75000000  0.31652300  0.06917700  1.0
  Bi  Bi8  1  0.75000000  0.52749600  0.38878100  1.0
  Bi  Bi9  1  0.25000000  0.47252800  0.61123100  1.0
  Bi  Bi10  1  0.75000100  0.97245300  0.88879400  1.0
  Bi  Bi11  1  0.24999900  0.02748200  0.11119400  1.0
  P  P12  1  0.24999900  0.03737200  0.69707800  1.0
  P  P13  1  0.75000100  0.96263500  0.30290700  1.0
  P  P14  1  0.25000000  0.46284500  0.19712100  1.0
  P  P15  1  0.75000100  0.53718600  0.80289600  1.0
  O  O16  1  0.74999900  0.41962100  0.70182200  1.0
  O  O17  1  0.99999000  0.50677600  0.87467500  1.0
  O  O18  1  0.25000000  0.27469500  0.23291900  1.0
  O  O19  1  0.00003800  0.99319200  0.37468600  1.0
  O  O20  1  0.75000000  0.77456600  0.26700600  1.0
  O  O21  1  0.99766000  0.82299100  0.00631300  1.0
  O  O22  1  0.50001700  0.49320600  0.12532800  1.0
  O  O23  1  0.50001100  0.50677600  0.87467500  1.0
  O  O24  1  0.00219400  0.32298100  0.49369600  1.0
  O  O25  1  0.75000000  0.72532700  0.76707600  1.0
  O  O26  1  0.25000000  0.22541400  0.73298300  1.0
  O  O27  1  0.99998300  0.49320600  0.12532900  1.0
  O  O28  1  0.75000000  0.08030600  0.20191700  1.0
  O  O29  1  0.49780500  0.32298100  0.49369600  1.0
  O  O30  1  0.50007800  0.00681900  0.62531700  1.0
  O  O31  1  0.49775900  0.17696700  0.99371000  1.0
  O  O32  1  0.50234000  0.82299200  0.00631400  1.0
  O  O33  1  0.50224000  0.67703700  0.50632300  1.0
  O  O34  1  0.25000000  0.91967600  0.79810100  1.0
  O  O35  1  0.00224100  0.17696800  0.99371100  1.0
  O  O36  1  0.25000000  0.58036500  0.29818200  1.0
  O  O37  1  0.99992300  0.00681900  0.62531700  1.0
  O  O38  1  0.99776000  0.67703800  0.50632300  1.0
  O  O39  1  0.49996300  0.99319200  0.37468600  1.0
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