LiCuBO3

High-Entropy Materials HEA

MP-ID: mp-774624 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

LiCuBO3

MP-ID

mp-774624

Elements

Sites

Density

3.7676

g/cm³

Volume

455.90

Å³

Cell a

5.1682

Cell b

5.2450

Cell c

16.8184

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbca

Point Group

mmm

Crystal System

Orthorhombic

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
10.52	8.4092	100.0	(0,0,2)
21.13	4.2046	7.3	(0,0,4)
24.76	3.5962	13.0	(1,1,1)
26.43	3.3723	16.0	(1,1,2)
29.02	3.0772	4.4	(1,1,3)
31.93	2.8031	33.4	(0,0,6)
32.32	2.7697	82.2	(1,1,4)
34.19	2.6225	13.0	(0,2,0)
34.62	2.5912	2.6	(0,2,1)
34.72	2.5841	18.9	(2,0,0)
35.87	2.5036	3.7	(0,2,2)
36.37	2.4701	6.7	(2,0,2)
36.47	2.4640	2.0	(1,0,6)
37.88	2.3754	8.1	(0,2,3)
38.85	2.3180	3.4	(2,1,0)
38.88	2.3164	1.9	(1,2,1)
39.23	2.2963	1.1	(2,1,1)
40.02	2.2531	3.8	(1,2,2)
40.45	2.2302	4.1	(1,1,6)
42.19	2.1421	2.8	(2,1,3)
43.03	2.1023	10.4	(0,0,8)
43.77	2.0682	2.1	(0,2,5)
45.06	2.0120	5.9	(1,1,7)
47.48	1.9150	2.5	(0,2,6)

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Energy Properties

Formation Energy/atom

-2.03325

eV/atom

Energy/atom

-6.62182

eV/atom

Energy above Hull

0.1185

eV/atom

Uncorrected Energy

-6.2783

eV/atom

Volume/atom

9.50

Å³

c/a Ratio

3.2542

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8949

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

1.0368

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.763%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9594

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.182

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzqac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774624

Reference Citation

The crystal structure and related material properties of LiCuBO3 were obtained from the Materials Project database (MP-ID: mp-774624, 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

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Raw CIF Data

# generated using pymatgen
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16818700
_cell_length_b   5.24498900
_cell_length_c   16.81835200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuBO3
_chemical_formula_sum   'Li8 Cu8 B8 O24'
_cell_volume   455.89647982
_cell_formula_units_Z   8
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  0.25103900  0.50626500  0.76421700  1.0
  Li  Li1  1  0.24896100  0.00626500  0.76421700  1.0
  Li  Li2  1  0.75103900  0.50626500  0.73578300  1.0
  Li  Li3  1  0.74896100  0.00626500  0.73578300  1.0
  Li  Li4  1  0.25103900  0.99373500  0.26421700  1.0
  Li  Li5  1  0.24896100  0.49373500  0.26421700  1.0
  Li  Li6  1  0.75103900  0.99373500  0.23578300  1.0
  Li  Li7  1  0.74896100  0.49373500  0.23578300  1.0
  Cu  Cu8  1  0.99526700  0.31101100  0.56860800  1.0
  Cu  Cu9  1  0.50473300  0.81101100  0.56860800  1.0
  Cu  Cu10  1  0.00473300  0.81101100  0.93139200  1.0
  Cu  Cu11  1  0.49526700  0.31101100  0.93139200  1.0
  Cu  Cu12  1  0.99526700  0.18898900  0.06860800  1.0
  Cu  Cu13  1  0.50473300  0.68898900  0.06860800  1.0
  Cu  Cu14  1  0.49526700  0.18898900  0.43139200  1.0
  Cu  Cu15  1  0.00473300  0.68898900  0.43139200  1.0
  B  B16  1  0.48716100  0.29644500  0.62545900  1.0
  B  B17  1  0.01283900  0.79644500  0.62545900  1.0
  B  B18  1  0.98716100  0.29644500  0.87454100  1.0
  B  B19  1  0.51283900  0.79644500  0.87454100  1.0
  B  B20  1  0.48716100  0.20355500  0.12545900  1.0
  B  B21  1  0.01283900  0.70355500  0.12545900  1.0
  B  B22  1  0.98716100  0.20355500  0.37454100  1.0
  B  B23  1  0.51283900  0.70355500  0.37454100  1.0
  O  O24  1  0.66570700  0.48604300  0.60203900  1.0
  O  O25  1  0.83429300  0.98604300  0.60203900  1.0
  O  O26  1  0.14758000  0.66284900  0.56500600  1.0
  O  O27  1  0.35242000  0.16284900  0.56500600  1.0
  O  O28  1  0.95422600  0.25178800  0.79545600  1.0
  O  O29  1  0.54577400  0.75178800  0.79545600  1.0
  O  O30  1  0.45422600  0.25178800  0.70454400  1.0
  O  O31  1  0.04577400  0.75178800  0.70454400  1.0
  O  O32  1  0.64758000  0.66284900  0.93499400  1.0
  O  O33  1  0.85242000  0.16284900  0.93499400  1.0
  O  O34  1  0.16570700  0.48604300  0.89796100  1.0
  O  O35  1  0.33429300  0.98604300  0.89796100  1.0
  O  O36  1  0.66570700  0.01395700  0.10203900  1.0
  O  O37  1  0.83429300  0.51395700  0.10203900  1.0
  O  O38  1  0.14758000  0.83715100  0.06500600  1.0
  O  O39  1  0.35242000  0.33715100  0.06500600  1.0
  O  O40  1  0.95422600  0.24821200  0.29545600  1.0
  O  O41  1  0.54577400  0.74821200  0.29545600  1.0
  O  O42  1  0.45422600  0.24821200  0.20454400  1.0
  O  O43  1  0.04577400  0.74821200  0.20454400  1.0
  O  O44  1  0.64758000  0.83715100  0.43499400  1.0
  O  O45  1  0.85242000  0.33715100  0.43499400  1.0
  O  O46  1  0.16570700  0.01395700  0.39796100  1.0
  O  O47  1  0.33429300  0.51395700  0.39796100  1.0

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