LiReO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8189 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

LiReO3

MP-ID

mp-8189

Elements

Sites

Density

7.7028

g/cm³

Volume

103.97

Å³

Cell a

5.4269

Cell b

5.4269

Cell c

5.4269

α Angle

56.54

β Angle

56.54

γ Angle

56.54

Space Group

R3c

Point Group

Crystal System

Trigonal

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
23.88	3.7271	50.0	(1,1,0)
23.88	3.7271	100.0	(1,0,1)
33.11	2.7059	58.9	(2,1,1)
34.91	2.5702	44.4	(1,0,-1)
39.68	2.2717	6.9	(2,2,2)
40.32	2.2371	2.9	(2,1,0)
42.74	2.1159	23.4	(2,0,0)
48.87	1.8635	8.9	(2,2,0)
48.87	1.8635	17.8	(2,0,2)
53.86	1.7022	12.8	(3,2,1)
53.86	1.7022	25.7	(3,1,2)
56.32	1.6336	9.0	(2,1,-1)
56.32	1.6336	18.0	(2,-1,1)
57.96	1.5912	11.9	(3,3,2)
61.46	1.5087	22.2	(3,1,0)
62.60	1.4839	4.7	(1,1,-2)
62.60	1.4839	9.4	(2,-1,-1)
69.47	1.3529	8.7	(4,2,2)
72.53	1.3033	7.3	(4,3,3)
73.72	1.2851	4.1	(2,0,-2)
73.72	1.2851	2.1	(2,-2,0)
76.71	1.2424	5.7	(3,3,0)
76.71	1.2424	2.9	(3,0,3)
78.77	1.2149	7.8	(3,0,-1)

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Energy Properties

Formation Energy/atom

-2.10486

eV/atom

Energy/atom

-7.94504

eV/atom

Energy above Hull

0.0751

eV/atom

Uncorrected Energy

-7.5328

eV/atom

Volume/atom

10.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.7315

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.421%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0221

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.806

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.524

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (3)

aaacalpx aaaddcum aaadstcn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8189

Reference Citation

The crystal structure and related material properties of LiReO3 were obtained from the Materials Project database (MP-ID: mp-8189, 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_LiReO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42687218
_cell_length_b   5.42687218
_cell_length_c   5.42687206
_cell_angle_alpha   56.53744386
_cell_angle_beta   56.53744386
_cell_angle_gamma   56.53743752
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiReO3
_chemical_formula_sum   'Li2 Re2 O6'
_cell_volume   103.97122513
_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  0.21785500  0.21785500  0.21785500  1.0
  Li  Li1  1  0.71785500  0.71785500  0.71785500  1.0
  Re  Re2  1  0.50273700  0.50273700  0.50273700  1.0
  Re  Re3  1  0.00273700  0.00273700  0.00273700  1.0
  O  O4  1  0.86742000  0.64075700  0.26023100  1.0
  O  O5  1  0.26023100  0.86742000  0.64075700  1.0
  O  O6  1  0.36742000  0.76023100  0.14075700  1.0
  O  O7  1  0.14075700  0.36742000  0.76023100  1.0
  O  O8  1  0.76023100  0.14075700  0.36742000  1.0
  O  O9  1  0.64075700  0.26023100  0.86742000  1.0

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