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LiCuBO3

High-Entropy Materials HEA

MP-ID: mp-753416 · Space group: P-1 (#2)

Basic Information

Formula
LiCuBO3
MP-ID
mp-753416
Elements
4
Sites
12
Density
3.7500
g/cm³
Volume
114.51
ų
Cell a
5.1908
Å
Cell b
5.2082
Å
Cell c
5.5608
Å
α Angle
91.05
°
β Angle
114.56
°
γ Angle
119.29
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.27 4.8564 1.7 (0,0,1)
20.36 4.3617 22.4 (0,1,0)
20.48 4.3368 100.0 (1,-1,0)
20.96 4.2393 53.0 (1,0,-1)
22.48 3.9545 51.7 (1,0,0)
23.30 3.8182 96.4 (0,1,-1)
23.75 3.7466 25.2 (1,-1,-1)
31.15 2.8708 23.4 (0,1,1)
32.55 2.7509 11.0 (1,0,-2)
34.16 2.6245 24.5 (1,1,-1)
34.45 2.6036 53.0 (1,-2,0)
34.63 2.5903 29.3 (2,-1,-1)
35.58 2.5234 2.1 (1,0,1)
37.00 2.4295 4.3 (0,1,-2)
37.02 2.4282 92.8 (0,0,2)
37.53 2.3966 6.5 (1,-1,-2)
38.17 2.3580 20.1 (1,1,0)
38.37 2.3462 33.6 (2,-1,0)
39.04 2.3071 3.7 (1,-2,1)
39.48 2.2824 4.6 (1,-2,-1)
39.84 2.2628 7.7 (1,1,-2)
40.00 2.2543 33.9 (2,0,-1)
40.33 2.2366 5.6 (0,2,-1)
40.46 2.2294 10.2 (2,-1,-2)
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Energy Properties

Formation Energy/atom
-2.04668
eV/atom
Energy/atom
-6.63524
eV/atom
Energy above Hull
0.1050
eV/atom
Uncorrected Energy
-6.2917
eV/atom
Volume/atom
9.54
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0281
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.017710
μB/ų

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
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753416
Reference Citation

The crystal structure and related material properties of LiCuBO3 were obtained from the Materials Project database (MP-ID: mp-753416, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LiCuBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19075400
_cell_length_b   5.20814918
_cell_length_c   5.56080936
_cell_angle_alpha   91.04565576
_cell_angle_beta   114.55988957
_cell_angle_gamma   119.28661869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuBO3
_chemical_formula_sum   'Li2 Cu2 B2 O6'
_cell_volume   114.50831011
_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  0.44973800  0.38483800  0.69231900  1.0
  Li  Li1  1  0.55026200  0.61516200  0.30768100  1.0
  Cu  Cu2  1  0.16361800  0.77351700  0.74821800  1.0
  Cu  Cu3  1  0.83638200  0.22648300  0.25178200  1.0
  B  B4  1  0.81738500  0.07979200  0.74704600  1.0
  B  B5  1  0.18261500  0.92020800  0.25295400  1.0
  O  O6  1  0.02348100  0.30573300  0.66366600  1.0
  O  O7  1  0.63916100  0.14367600  0.84515100  1.0
  O  O8  1  0.76534200  0.79478800  0.71553100  1.0
  O  O9  1  0.23465800  0.20521200  0.28446900  1.0
  O  O10  1  0.36083900  0.85632400  0.15484900  1.0
  O  O11  1  0.97651900  0.69426700  0.33633400  1.0
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