LiCuBO3

高熵材料 HEA

MP-ID: mp-1176747 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

LiCuBO3

MP-ID

mp-1176747

Elements

Sites

Density

3.6108

g/cm³

Volume

178.38

Å³

Cell a

8.1070

Cell b

8.1562

Cell c

3.1186

α Angle

90.00

β Angle

90.00

γ Angle

120.11

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.55	7.0556	5.4	(0,1,0)
12.56	7.0459	5.2	(1,-1,0)
12.62	7.0130	6.2	(1,0,0)
21.79	4.0781	80.0	(1,-2,0)
21.90	4.0590	77.4	(1,1,0)
21.93	4.0534	77.3	(2,-1,0)
25.25	3.5278	6.3	(0,2,0)
25.28	3.5230	5.9	(2,-2,0)
25.40	3.5065	6.6	(2,0,0)
28.62	3.1186	100.0	(0,0,1)
31.36	2.8524	10.7	(0,1,1)
31.37	2.8517	10.2	(1,-1,1)
31.39	2.8495	9.8	(1,0,1)
33.57	2.6698	6.3	(1,-3,0)
33.59	2.6683	4.8	(2,-3,0)
33.68	2.6609	5.3	(1,2,0)
33.74	2.6567	7.0	(3,-2,0)
33.77	2.6540	6.9	(2,1,0)
33.81	2.6514	5.0	(3,-1,0)
36.26	2.4773	57.9	(1,-2,1)
36.33	2.4730	56.7	(1,1,1)
36.35	2.4717	56.8	(2,-1,1)
38.27	2.3519	24.1	(0,3,0)
38.32	2.3486	26.1	(3,-3,0)

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Energy Properties

Formation Energy/atom

-2.02673

eV/atom

Energy/atom

-6.61530

eV/atom

Energy above Hull

0.1250

eV/atom

Uncorrected Energy

-6.2718

eV/atom

Volume/atom

9.91

Å³

c/a Ratio

0.3847

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.167

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)

aaaealmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1176747

Reference Citation

The crystal structure and related material properties of LiCuBO3 were obtained from the Materials Project database (MP-ID: mp-1176747, 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   8.10697882
_cell_length_b   8.15614722
_cell_length_c   3.11858400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.11037026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuBO3
_chemical_formula_sum   'Li3 Cu3 B3 O9'
_cell_volume   178.38079307
_cell_formula_units_Z   3
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  0.31638700  0.29486700  0.50000000  1.0
  Li  Li1  1  0.97788300  0.68349400  0.50000000  1.0
  Li  Li2  1  0.70507800  0.02083200  0.50000000  1.0
  Cu  Cu3  1  0.01161500  0.37221600  0.00000000  1.0
  Cu  Cu4  1  0.36279100  0.99279700  0.00000000  1.0
  Cu  Cu5  1  0.62759700  0.63979400  0.00000000  1.0
  B  B6  1  0.33373900  0.66675000  0.50000000  1.0
  B  B7  1  0.00081900  0.00128000  0.00000000  1.0
  B  B8  1  0.66624600  0.33305000  0.00000000  1.0
  O  O9  1  0.09120400  0.89509100  0.00000000  1.0
  O  O10  1  0.13626400  0.55217000  0.50000000  1.0
  O  O11  1  0.41591400  0.86047000  0.50000000  1.0
  O  O12  1  0.10717100  0.19642600  0.00000000  1.0
  O  O13  1  0.44630400  0.58224700  0.50000000  1.0
  O  O14  1  0.80458800  0.91089800  0.00000000  1.0
  O  O15  1  0.47308100  0.26771500  0.00000000  1.0
  O  O16  1  0.79340700  0.52474700  0.00000000  1.0
  O  O17  1  0.72990800  0.20515600  0.00000000  1.0

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