Bi5(PO4)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673116 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Bi5(PO4)6

MP-ID

mp-673116

Elements

Sites

Density

4.8221

g/cm³

Volume

556.05

Å³

Cell a

8.9365

Cell b

8.9429

Cell c

8.9637

α Angle

108.74

β Angle

110.18

γ Angle

108.80

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.97	7.3955	83.1	(0,1,0)
12.04	7.3500	21.9	(0,0,1)
12.06	7.3394	15.8	(1,0,-1)
12.08	7.3248	2.7	(1,0,0)
12.16	7.2762	24.7	(0,1,-1)
12.18	7.2678	58.0	(1,-1,0)
17.00	5.2154	13.9	(1,-1,-1)
17.04	5.2035	92.0	(1,1,-1)
17.31	5.1218	10.1	(1,-1,1)
20.77	4.2757	30.6	(0,1,1)
20.82	4.2674	42.3	(1,1,0)
20.93	4.2443	98.5	(1,0,-2)
20.97	4.2359	4.0	(1,0,1)
20.98	4.2336	41.1	(1,-2,0)
20.99	4.2321	23.2	(0,2,-1)
21.00	4.2298	7.8	(2,0,-1)
21.02	4.2268	14.4	(1,1,-2)
21.04	4.2219	4.8	(2,-1,-1)
21.12	4.2065	2.5	(0,1,-2)
21.19	4.1938	100.0	(2,-1,0)
21.23	4.1858	26.5	(1,-2,1)
24.07	3.6977	4.1	(0,2,0)
24.22	3.6750	4.8	(0,0,2)
24.25	3.6697	1.6	(2,0,-2)

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Energy Properties

Formation Energy/atom

-2.18897

eV/atom

Energy/atom

-7.06595

eV/atom

Energy above Hull

0.1376

eV/atom

Uncorrected Energy

-6.5949

eV/atom

Volume/atom

15.89

Å³

c/a Ratio

1.0031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9600

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.686

Element Family

Metalloid-Nonmetal

Solute Fraction

0.314

Interstitial Fraction

0.171

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8390

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9757

J/mol·K

Ω Parameter

0.4587

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.092%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6180

smaller = more stable mixing

VEC

4.314

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.582

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7637

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.550

Family

Interstitial Alloy

Matrix Element

O · 0.686

Related Tasks

Related computation task IDs (3)

aaacbvzv aaaczhqq aaadrrur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673116

Reference Citation

The crystal structure and related material properties of Bi5(PO4)6 were obtained from the Materials Project database (MP-ID: mp-673116, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Bi5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93646200
_cell_length_b   8.94290315
_cell_length_c   8.96373637
_cell_angle_alpha   108.73757843
_cell_angle_beta   110.17781159
_cell_angle_gamma   108.80343204
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi5(PO4)6
_chemical_formula_sum   'Bi5 P6 O24'
_cell_volume   556.05061078
_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  0.49680300  0.51980600  0.15782200  1.0
  Bi  Bi1  1  0.82821300  0.30152900  0.82975300  1.0
  Bi  Bi2  1  0.02918100  0.67193800  0.49966300  1.0
  Bi  Bi3  1  0.47608200  0.49276800  0.65385700  1.0
  Bi  Bi4  1  0.16487400  0.99943000  0.00387800  1.0
  P  P5  1  0.13450500  0.39057900  0.25304000  1.0
  P  P6  1  0.74874500  0.85403400  0.62376700  1.0
  P  P7  1  0.87113700  0.74560400  0.11956300  1.0
  P  P8  1  0.37702700  0.12969100  0.75846500  1.0
  P  P9  1  0.23976200  0.61852000  0.88165600  1.0
  P  P10  1  0.62344300  0.25917500  0.37936200  1.0
  O  O11  1  0.06302400  0.43437000  0.75858400  1.0
  O  O12  1  0.27731400  0.36718500  0.19329700  1.0
  O  O13  1  0.35078300  0.27077300  0.70524600  1.0
  O  O14  1  0.38348000  0.62967800  0.81968900  1.0
  O  O15  1  0.16059200  0.58415900  0.32400400  1.0
  O  O16  1  0.66069400  0.42628500  0.34933100  1.0
  O  O17  1  0.84686800  0.91347800  0.15138200  1.0
  O  O18  1  0.92676800  0.83587600  0.66579000  1.0
  O  O19  1  0.94472600  0.25515200  0.08007000  1.0
  O  O20  1  0.72828600  0.57630700  0.93058600  1.0
  O  O21  1  0.85370300  0.68041100  0.25814400  1.0
  O  O22  1  0.67252300  0.80009100  0.73899600  1.0
  O  O23  1  0.65195200  0.32480700  0.57726100  1.0
  O  O24  1  0.06591100  0.81983900  0.14466200  1.0
  O  O25  1  0.81057900  0.05443600  0.67069700  1.0
  O  O26  1  0.42755500  0.09852100  0.24675300  1.0
  O  O27  1  0.34551400  0.16207600  0.92600000  1.0
  O  O28  1  0.18991100  0.76700800  0.85670600  1.0
  O  O29  1  0.60272000  0.73703200  0.42102500  1.0
  O  O30  1  0.23918800  0.93733400  0.59662300  1.0
  O  O31  1  0.75364900  0.18746400  0.35525100  1.0
  O  O32  1  0.16559300  0.34074300  0.40737500  1.0
  O  O33  1  0.57121800  0.15585300  0.82032900  1.0
  O  O34  1  0.32526000  0.65824400  0.08028300  1.0

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