Bi2(PO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-934391 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Bi2(PO4)3

MP-ID

mp-934391

Elements

Sites

Density

4.5510

g/cm³

Volume

1,025.85

Å³

Cell a

9.0801

Cell b

9.0471

Cell c

12.4920

α Angle

88.51

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
14.18	6.2439	1.4	(0,0,2)
15.43	5.7443	9.8	(1,1,1)
15.66	5.6588	7.3	(1,1,-1)
19.55	4.5400	42.6	(2,0,0)
19.63	4.5220	41.9	(0,2,0)
19.67	4.5138	100.0	(1,1,2)
20.04	4.4312	100.0	(1,1,-2)
20.82	4.2668	1.2	(2,0,1)
21.96	4.0478	4.8	(1,2,0)
22.94	3.8772	2.9	(1,2,1)
22.97	3.8722	1.9	(2,1,1)
23.13	3.8457	1.5	(2,1,-1)
23.26	3.8245	1.6	(1,2,-1)
23.29	3.8193	3.3	(0,1,3)
23.76	3.7444	4.9	(0,1,-3)
25.30	3.5205	4.9	(1,1,3)
25.74	3.4616	3.5	(1,1,-3)
26.05	3.4206	3.0	(2,1,2)
26.34	3.3842	2.7	(2,1,-2)
27.85	3.2039	52.5	(2,2,0)
28.59	3.1219	24.8	(0,0,4)
28.64	3.1173	7.2	(2,2,1)
28.90	3.0897	6.6	(2,2,-1)
29.10	3.0682	2.5	(2,0,3)

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Energy Properties

Formation Energy/atom

-2.14353

eV/atom

Energy/atom

-7.04953

eV/atom

Energy above Hull

0.0902

eV/atom

Uncorrected Energy

-6.5646

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

1.3758

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8037

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6823

J/mol·K

Ω Parameter

0.4847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.874%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6022

smaller = more stable mixing

VEC

4.294

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.189

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.597

Family

Interstitial Alloy

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (1)

aaacbegd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-934391

Reference Citation

The crystal structure and related material properties of Bi2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-934391, 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_Bi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08006900
_cell_length_b   9.04711600
_cell_length_c   12.49197040
_cell_angle_alpha   88.50725236
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2(PO4)3
_chemical_formula_sum   'Bi8 P12 O48'
_cell_volume   1025.84758996
_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  0.95902200  0.25130300  0.12243500  1.0
  Bi  Bi1  1  0.45902200  0.24869700  0.37756500  1.0
  Bi  Bi2  1  0.03081700  0.24736400  0.61590300  1.0
  Bi  Bi3  1  0.53081700  0.25263600  0.88409700  1.0
  Bi  Bi4  1  0.46918300  0.74736400  0.11590300  1.0
  Bi  Bi5  1  0.96918300  0.75263600  0.38409700  1.0
  Bi  Bi6  1  0.54097800  0.75130300  0.62243500  1.0
  Bi  Bi7  1  0.04097800  0.74869700  0.87756500  1.0
  P  P8  1  0.61264300  0.59590100  0.35465900  1.0
  P  P9  1  0.74788700  0.53694600  0.99771400  1.0
  P  P10  1  0.25211300  0.46305400  0.00228600  1.0
  P  P11  1  0.88273000  0.59606800  0.65466700  1.0
  P  P12  1  0.38735700  0.40409900  0.64534100  1.0
  P  P13  1  0.11727000  0.40393200  0.34533300  1.0
  P  P14  1  0.88735700  0.09590100  0.85465900  1.0
  P  P15  1  0.61727000  0.09606800  0.15466700  1.0
  P  P16  1  0.24788700  0.96305400  0.50228600  1.0
  P  P17  1  0.38273000  0.90393200  0.84533300  1.0
  P  P18  1  0.75211300  0.03694600  0.49771400  1.0
  P  P19  1  0.11264300  0.90409900  0.14534100  1.0
  O  O20  1  0.61590900  0.07224200  0.42616400  1.0
  O  O21  1  0.12690500  0.02574400  0.57585200  1.0
  O  O22  1  0.28747500  0.07887200  0.41214600  1.0
  O  O23  1  0.12703800  0.07745000  0.14863300  1.0
  O  O24  1  0.40425100  0.06922300  0.81358400  1.0
  O  O25  1  0.60388700  0.12055200  0.03309600  1.0
  O  O26  1  0.77537400  0.13024500  0.19646900  1.0
  O  O27  1  0.92846300  0.14321800  0.96775900  1.0
  O  O28  1  0.87309500  0.97425600  0.42414800  1.0
  O  O29  1  0.71252500  0.92112800  0.58785400  1.0
  O  O30  1  0.87296200  0.92255000  0.85136700  1.0
  O  O31  1  0.59574900  0.93077700  0.18641600  1.0
  O  O32  1  0.38409100  0.92775800  0.57383600  1.0
  O  O33  1  0.39611300  0.87944800  0.96690400  1.0
  O  O34  1  0.22462600  0.86975500  0.80353100  1.0
  O  O35  1  0.07153700  0.85678200  0.03224100  1.0
  O  O36  1  0.26350000  0.84657100  0.18566300  1.0
  O  O37  1  0.09574900  0.56922300  0.31358400  1.0
  O  O38  1  0.19258100  0.82017600  0.45032100  1.0
  O  O39  1  0.50079600  0.80584800  0.79082700  1.0
  O  O40  1  0.00079600  0.69415200  0.70917300  1.0
  O  O41  1  0.69258100  0.67982400  0.04967900  1.0
  O  O42  1  0.48739400  0.64966500  0.27896400  1.0
  O  O43  1  0.76350000  0.65342900  0.31433700  1.0
  O  O44  1  0.57153700  0.64321800  0.46775900  1.0
  O  O45  1  0.72462600  0.63024500  0.69646900  1.0
  O  O46  1  0.89611300  0.62055200  0.53309600  1.0
  O  O47  1  0.88409100  0.57224200  0.92616400  1.0
  O  O48  1  0.37296200  0.57745000  0.64863300  1.0
  O  O49  1  0.73650000  0.15342900  0.81433700  1.0
  O  O50  1  0.21252500  0.57887200  0.91214600  1.0
  O  O51  1  0.37309500  0.52574400  0.07585200  1.0
  O  O52  1  0.62690500  0.47425600  0.92414800  1.0
  O  O53  1  0.78747500  0.42112800  0.08785400  1.0
  O  O54  1  0.90425100  0.43077700  0.68641600  1.0
  O  O55  1  0.62703800  0.42255000  0.35136700  1.0
  O  O56  1  0.11590900  0.42775800  0.07383600  1.0
  O  O57  1  0.10388700  0.37944800  0.46690400  1.0
  O  O58  1  0.27537400  0.36975500  0.30353100  1.0
  O  O59  1  0.42846300  0.35678200  0.53224100  1.0
  O  O60  1  0.23650000  0.34657100  0.68566300  1.0
  O  O61  1  0.51260600  0.35033500  0.72103600  1.0
  O  O62  1  0.30741900  0.32017600  0.95032100  1.0
  O  O63  1  0.99920400  0.30584800  0.29082700  1.0
  O  O64  1  0.49920400  0.19415200  0.20917300  1.0
  O  O65  1  0.80741900  0.17982400  0.54967900  1.0
  O  O66  1  0.01260600  0.14966500  0.77896400  1.0
  O  O67  1  0.98739400  0.85033500  0.22103600  1.0

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