Li5(BiO3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867727 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5(BiO3)4

MP-ID

mp-867727

Elements

Sites

Density

6.2172

g/cm³

Volume

567.63

Å³

Cell a

5.5158

Cell b

10.2420

Cell c

10.7692

α Angle

74.36

β Angle

77.81

γ Angle

79.55

Space Group

P-1

Point Group

-1

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
17.36	5.1086	100.0	(0,0,2)
17.36	5.1086	48.3	(1,0,1)
17.49	5.0700	49.7	(1,1,1)
17.55	5.0543	93.8	(0,1,2)
17.83	4.9741	7.2	(1,1,0)
18.14	4.8914	2.6	(0,2,1)
18.15	4.8882	35.8	(0,2,0)
19.96	4.4483	17.7	(1,-1,0)
21.13	4.2052	2.1	(1,1,2)
21.48	4.1375	1.0	(0,1,-2)
21.52	4.1290	16.3	(1,-1,1)
21.85	4.0684	17.6	(1,2,1)
21.91	4.0562	7.0	(1,0,2)
21.93	4.0522	1.5	(0,2,2)
21.96	4.0468	1.4	(0,2,-1)
21.97	4.0459	9.7	(1,1,-1)
22.06	4.0299	11.1	(1,-1,-1)
22.98	3.8707	18.5	(1,2,0)
24.09	3.6950	9.0	(1,2,2)
26.11	3.4123	1.9	(1,0,-2)
26.12	3.4113	17.1	(1,-1,2)
26.28	3.3906	23.0	(1,-2,0)
27.01	3.3010	4.3	(1,-1,-2)
27.08	3.2927	17.2	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.68681

eV/atom

Energy/atom

-5.70969

eV/atom

Energy above Hull

0.0227

eV/atom

Uncorrected Energy

-5.3171

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.9524

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0314

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9773

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1254

J/mol·K

Ω Parameter

0.2603

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.913%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0449

smaller = more stable mixing

VEC

3.476

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.588

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8896

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.540

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabzged aaaedswk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867727

Reference Citation

The crystal structure and related material properties of Li5(BiO3)4 were obtained from the Materials Project database (MP-ID: mp-867727, 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_Li5(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51576900
_cell_length_b   10.24195929
_cell_length_c   10.76922911
_cell_angle_alpha   74.36277148
_cell_angle_beta   77.81052785
_cell_angle_gamma   79.55309452
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5(BiO3)4
_chemical_formula_sum   'Li10 Bi8 O24'
_cell_volume   567.62835184
_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
  Li  Li0  1  0.23785200  0.10412700  0.26704600  1.0
  Li  Li1  1  0.21062500  0.10644500  0.68233200  1.0
  Li  Li2  1  0.20298300  0.24915700  0.94747800  1.0
  Li  Li3  1  0.15908800  0.60955700  0.81446000  1.0
  Li  Li4  1  0.43427900  0.40245200  0.62481700  1.0
  Li  Li5  1  0.56572100  0.59754800  0.37518300  1.0
  Li  Li6  1  0.84091200  0.39044300  0.18554000  1.0
  Li  Li7  1  0.79701700  0.75084300  0.05252200  1.0
  Li  Li8  1  0.78937500  0.89355500  0.31766800  1.0
  Li  Li9  1  0.76214800  0.89587300  0.73295400  1.0
  Bi  Bi10  1  0.13917100  0.39107200  0.40806300  1.0
  Bi  Bi11  1  0.33071900  0.57452400  0.11090900  1.0
  Bi  Bi12  1  0.27011600  0.90991400  0.02227800  1.0
  Bi  Bi13  1  0.27804900  0.89208300  0.52453100  1.0
  Bi  Bi14  1  0.72195100  0.10791700  0.47546900  1.0
  Bi  Bi15  1  0.72988400  0.09008600  0.97772200  1.0
  Bi  Bi16  1  0.66928100  0.42547600  0.88909100  1.0
  Bi  Bi17  1  0.86082900  0.60892800  0.59193700  1.0
  O  O18  1  0.99947300  0.25422300  0.33160700  1.0
  O  O19  1  0.28959100  0.43877700  0.99638800  1.0
  O  O20  1  0.35661900  0.07906300  0.08627500  1.0
  O  O21  1  0.10966100  0.07329000  0.87494100  1.0
  O  O22  1  0.01401400  0.45569600  0.76223000  1.0
  O  O23  1  0.02005000  0.96468600  0.38389500  1.0
  O  O24  1  0.35995400  0.25878000  0.54391300  1.0
  O  O25  1  0.22266000  0.55475000  0.48108500  1.0
  O  O26  1  0.50425700  0.03451900  0.36678500  1.0
  O  O27  1  0.16817300  0.74082800  0.96622800  1.0
  O  O28  1  0.48362200  0.43339900  0.26898300  1.0
  O  O29  1  0.43346800  0.74561800  0.16430400  1.0
  O  O30  1  0.56653200  0.25438200  0.83569600  1.0
  O  O31  1  0.51637800  0.56660100  0.73101700  1.0
  O  O32  1  0.83182700  0.25917200  0.03377200  1.0
  O  O33  1  0.49574300  0.96548100  0.63321500  1.0
  O  O34  1  0.77734000  0.44525000  0.51891500  1.0
  O  O35  1  0.64004600  0.74122000  0.45608700  1.0
  O  O36  1  0.97995000  0.03531400  0.61610500  1.0
  O  O37  1  0.98598600  0.54430400  0.23777000  1.0
  O  O38  1  0.89033900  0.92671000  0.12505900  1.0
  O  O39  1  0.64338100  0.92093700  0.91372500  1.0
  O  O40  1  0.71040900  0.56122300  0.00361200  1.0
  O  O41  1  0.00052700  0.74577700  0.66839300  1.0

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