Bi3P3O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041261 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Bi3P3O13

MP-ID

mp-1041261

Elements

Sites

Density

4.7056

g/cm³

Volume

654.86

Å³

Cell a

7.0580

Cell b

8.1081

Cell c

11.4947

α Angle

84.57

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

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
7.73	11.4432	8.6	(0,0,1)
10.96	8.0717	13.3	(0,1,0)
12.81	6.9111	36.0	(0,1,1)
14.75	6.0072	73.7	(1,0,1)
15.49	5.7216	20.8	(0,0,2)
16.69	5.3132	6.9	(1,1,0)
17.96	4.9380	47.7	(1,1,1)
18.14	4.8913	100.0	(0,1,2)
19.85	4.4724	14.1	(0,1,-2)
22.02	4.0359	5.7	(0,2,0)
22.11	4.0203	2.6	(1,1,2)
22.66	3.9244	7.2	(0,2,1)
23.32	3.8144	4.1	(0,0,3)
23.55	3.7778	31.8	(1,1,-2)
24.07	3.6979	61.0	(0,2,-1)
24.86	3.5821	1.3	(0,1,3)
25.24	3.5290	19.7	(2,0,0)
25.42	3.5035	18.7	(1,2,0)
25.98	3.4298	4.9	(1,2,1)
26.43	3.3723	34.6	(2,0,1)
26.56	3.3557	3.7	(1,0,3)
26.78	3.3292	49.8	(0,1,-3)
27.59	3.2335	18.1	(2,1,0)
27.93	3.1943	2.9	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.16560

eV/atom

Energy/atom

-7.02034

eV/atom

Energy above Hull

0.1216

eV/atom

Uncorrected Energy

-6.5503

eV/atom

Volume/atom

17.23

Å³

c/a Ratio

1.6286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.684

Element Family

Metalloid-Nonmetal

Solute Fraction

0.316

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0049

J/mol·K

Ω Parameter

0.4627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.915%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6224

smaller = more stable mixing

VEC

4.316

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.628

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.559

Family

Interstitial Alloy

Matrix Element

O · 0.684

Related Tasks

Related computation task IDs (3)

aaachgjd aaaczmcg aaadrqks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041261

Reference Citation

The crystal structure and related material properties of Bi3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041261, 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_Bi3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05798500
_cell_length_b   8.10812200
_cell_length_c   11.49472030
_cell_angle_alpha   84.57050822
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3P3O13
_chemical_formula_sum   'Bi6 P6 O26'
_cell_volume   654.85707012
_cell_formula_units_Z   2
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  0.25000000  0.64150300  0.21099800  1.0
  Bi  Bi1  1  0.75000000  0.35849700  0.78900200  1.0
  Bi  Bi2  1  0.25000000  0.21002200  0.45050800  1.0
  Bi  Bi3  1  0.50000000  0.00000000  0.00000000  1.0
  Bi  Bi4  1  0.75000000  0.78997800  0.54949200  1.0
  Bi  Bi5  1  0.00000000  0.00000000  0.00000000  1.0
  P  P6  1  0.25000000  0.78026300  0.48882300  1.0
  P  P7  1  0.75000000  0.21973700  0.51117700  1.0
  P  P8  1  0.25000000  0.25029900  0.77106200  1.0
  P  P9  1  0.75000000  0.74970100  0.22893800  1.0
  P  P10  1  0.75000000  0.68439300  0.87864700  1.0
  P  P11  1  0.25000000  0.31560700  0.12135300  1.0
  O  O12  1  0.75000000  0.64701500  0.74474900  1.0
  O  O13  1  0.57240600  0.23704000  0.43394800  1.0
  O  O14  1  0.25000000  0.18482200  0.65106800  1.0
  O  O15  1  0.56696300  0.77776800  0.90473200  1.0
  O  O16  1  0.75000000  0.36631500  0.59338500  1.0
  O  O17  1  0.75000000  0.12994800  0.91121600  1.0
  O  O18  1  0.25000000  0.63368500  0.40661500  1.0
  O  O19  1  0.06696300  0.22223200  0.09526800  1.0
  O  O20  1  0.25000000  0.94726400  0.40754600  1.0
  O  O21  1  0.75000000  0.05273600  0.59245400  1.0
  O  O22  1  0.07363500  0.35504900  0.79494700  1.0
  O  O23  1  0.25000000  0.87005200  0.08878400  1.0
  O  O24  1  0.57363500  0.64495100  0.20505300  1.0
  O  O25  1  0.75000000  0.50491100  0.94162500  1.0
  O  O26  1  0.75000000  0.81517800  0.34893200  1.0
  O  O27  1  0.43303700  0.22223200  0.09526800  1.0
  O  O28  1  0.92759400  0.23704000  0.43394800  1.0
  O  O29  1  0.42759400  0.76296000  0.56605200  1.0
  O  O30  1  0.42636500  0.35504900  0.79494700  1.0
  O  O31  1  0.25000000  0.35298500  0.25525100  1.0
  O  O32  1  0.75000000  0.90668700  0.13087600  1.0
  O  O33  1  0.25000000  0.09331300  0.86912400  1.0
  O  O34  1  0.92636500  0.64495100  0.20505300  1.0
  O  O35  1  0.93303700  0.77776800  0.90473200  1.0
  O  O36  1  0.07240600  0.76296000  0.56605200  1.0
  O  O37  1  0.25000000  0.49508900  0.05837500  1.0

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