LiCuBO3

High-Entropy Materials HEA

MP-ID: mp-776378 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCuBO3

MP-ID

mp-776378

Elements

Sites

Density

3.5765

g/cm³

Volume

540.28

Å³

Cell a

3.1422

Cell b

14.0689

Cell c

14.0799

α Angle

119.74

β Angle

91.41

γ Angle

89.67

Space Group

Point Group

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
12.53	7.0638	5.7	(0,1,1)
12.58	7.0377	5.2	(0,1,-2)
12.58	7.0343	5.7	(0,2,-1)
21.82	4.0739	84.0	(0,0,3)
21.83	4.0719	83.4	(0,3,0)
21.91	4.0569	83.6	(0,3,-3)
25.22	3.5319	8.0	(0,2,2)
25.31	3.5189	7.5	(0,2,-4)
25.32	3.5171	7.6	(0,4,-2)
28.41	3.1412	100.0	(1,0,0)
30.89	2.8950	2.2	(1,1,-2)
30.94	2.8904	2.6	(1,-1,-1)
31.11	2.8744	5.4	(1,2,-1)
31.25	2.8620	6.7	(1,-2,1)
31.38	2.8504	10.2	(1,1,1)
31.47	2.8425	10.6	(1,-1,2)
33.58	2.6688	5.8	(0,1,4)
33.59	2.6679	5.0	(0,4,1)
33.63	2.6646	4.8	(0,1,-5)
33.65	2.6631	5.9	(0,5,-1)
33.74	2.6567	5.8	(0,4,-5)
33.75	2.6561	4.8	(0,5,-4)
35.65	2.5183	28.4	(1,0,-3)
35.85	2.5051	29.8	(1,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

-2.02049

eV/atom

Energy/atom

-6.60906

eV/atom

Energy above Hull

0.1312

eV/atom

Uncorrected Energy

-6.2656

eV/atom

Volume/atom

10.01

Å³

c/a Ratio

4.4809

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9963

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016650

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 (2)

aaacessb aaaeddtk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776378

Reference Citation

The crystal structure and related material properties of LiCuBO3 were obtained from the Materials Project database (MP-ID: mp-776378, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14218500
_cell_length_b   14.06892106
_cell_length_c   14.07991035
_cell_angle_alpha   119.73799552
_cell_angle_beta   91.40986344
_cell_angle_gamma   89.67091519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuBO3
_chemical_formula_sum   'Li9 Cu9 B9 O27'
_cell_volume   540.28149260
_cell_formula_units_Z   9
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  0.48411800  0.90218000  0.77821900  1.0
  Li  Li1  1  0.51572000  0.89140800  0.45258400  1.0
  Li  Li2  1  0.44380300  0.54731600  0.43899400  1.0
  Li  Li3  1  0.49361300  0.87667400  0.09724100  1.0
  Li  Li4  1  0.54772700  0.56209500  0.10988300  1.0
  Li  Li5  1  0.49801600  0.55221100  0.80197400  1.0
  Li  Li6  1  0.51216000  0.22134200  0.12492600  1.0
  Li  Li7  1  0.50973300  0.19878800  0.75055700  1.0
  Li  Li8  1  0.49702000  0.25084200  0.44855600  1.0
  Cu  Cu9  1  0.93614900  0.75531900  0.54390000  1.0
  Cu  Cu10  1  0.99066300  0.79353500  0.24633200  1.0
  Cu  Cu11  1  0.00396900  0.78513700  0.88288700  1.0
  Cu  Cu12  1  0.06020800  0.45348400  0.20893100  1.0
  Cu  Cu13  1  0.03147600  0.41997900  0.88690000  1.0
  Cu  Cu14  1  0.96019300  0.46746400  0.58145100  1.0
  Cu  Cu15  1  0.03243300  0.11850400  0.90228900  1.0
  Cu  Cu16  1  0.03190700  0.11674200  0.53567300  1.0
  Cu  Cu17  1  0.97225100  0.09950100  0.21771400  1.0
  B  B18  1  0.00309600  0.99339000  0.65898400  1.0
  B  B19  1  0.00167400  0.66685200  0.33397100  1.0
  B  B20  1  0.01031500  0.66671200  0.00839000  1.0
  B  B21  1  0.98610200  0.34215300  0.33476300  1.0
  B  B22  1  0.46798600  0.66958200  0.67696300  1.0
  B  B23  1  0.53665900  0.32278900  0.99202000  1.0
  B  B24  1  0.99895100  0.33362800  0.66676300  1.0
  B  B25  1  0.99187200  0.00006900  0.00018600  1.0
  B  B26  1  0.49125100  0.00920900  0.33126300  1.0
  O  O27  1  0.98576000  0.97199300  0.89092300  1.0
  O  O28  1  0.03878800  0.99015500  0.55901800  1.0
  O  O29  1  0.91243400  0.89994300  0.66466700  1.0
  O  O30  1  0.44683500  0.68244200  0.58639400  1.0
  O  O31  1  0.48910600  0.90583900  0.31813000  1.0
  O  O32  1  0.00148800  0.77916800  0.37932600  1.0
  O  O33  1  0.94318200  0.62269900  0.40076400  1.0
  O  O34  1  0.97049400  0.91837000  0.02770000  1.0
  O  O35  1  0.93837100  0.44203100  0.42950600  1.0
  O  O36  1  0.92174500  0.76568400  0.10029300  1.0
  O  O37  1  0.05992500  0.60000800  0.22372500  1.0
  O  O38  1  0.09685900  0.33458900  0.23627100  1.0
  O  O39  1  0.05752500  0.66244400  0.90854200  1.0
  O  O40  1  0.04730900  0.57023400  0.01262800  1.0
  O  O41  1  0.48138800  0.75969600  0.78221800  1.0
  O  O42  1  0.54747000  0.41249600  0.09556200  1.0
  O  O43  1  0.52985100  0.33606200  0.89990900  1.0
  O  O44  1  0.47692700  0.56449600  0.66446900  1.0
  O  O45  1  0.02106500  0.10868500  0.08101600  1.0
  O  O46  1  0.53109900  0.21700400  0.97705800  1.0
  O  O47  1  0.98674100  0.43844000  0.75622400  1.0
  O  O48  1  0.02111000  0.31807200  0.56220200  1.0
  O  O49  1  0.98961800  0.24394800  0.68249500  1.0
  O  O50  1  0.05526900  0.09335900  0.75445300  1.0
  O  O51  1  0.92783700  0.24682400  0.33929900  1.0
  O  O52  1  0.50356300  0.10062900  0.43568900  1.0
  O  O53  1  0.48335900  0.02331900  0.23964800  1.0

Get direct link