LiBC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1180498 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LiBC

MP-ID

mp-1180498

Elements

Sites

Density

1.8902

g/cm³

Volume

52.29

Å³

Cell a

4.4967

Cell b

4.4967

Cell c

2.9861

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
22.84	3.8944	27.5	(0,1,-1,0)
22.84	3.8944	27.5	(1,0,-1,0)
22.84	3.8942	27.5	(1,-1,0,0)
37.97	2.3697	1.0	(0,1,-1,-1)
37.97	2.3697	1.0	(0,1,-1,1)
37.97	2.3697	1.0	(1,0,-1,-1)
37.97	2.3697	1.0	(1,0,-1,1)
37.97	2.3696	2.1	(1,-1,0,1)
40.10	2.2485	100.0	(1,1,-2,0)
40.11	2.2484	100.0	(1,-2,1,0)
40.11	2.2483	100.0	(2,-1,-1,0)
46.65	1.9472	1.1	(0,2,-2,0)
46.65	1.9472	1.1	(2,0,-2,0)
46.65	1.9471	1.1	(2,-2,0,0)
62.17	1.4931	4.6	(0,0,0,2)
67.14	1.3941	6.3	(0,1,-1,-2)
67.14	1.3941	6.3	(0,1,-1,2)
67.14	1.3941	6.3	(1,0,-1,-2)
67.14	1.3941	6.3	(1,0,-1,2)
67.14	1.3941	6.3	(1,-1,0,-2)
67.14	1.3941	6.3	(1,-1,0,2)
72.86	1.2981	12.2	(0,3,-3,0)
72.87	1.2981	12.2	(3,0,-3,0)
72.87	1.2981	12.2	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

1.15193

eV/atom

Energy/atom

-4.78783

eV/atom

Energy above Hull

1.5262

eV/atom

Uncorrected Energy

-4.7878

eV/atom

Volume/atom

8.72

Å³

c/a Ratio

0.6641

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6539

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-94.219

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Li-rich Multi-Component

Matrix Element

Li · 0.333

Related Tasks

Related computation task IDs (1)

aaaefoil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1180498

Reference Citation

The crystal structure and related material properties of LiBC were obtained from the Materials Project database (MP-ID: mp-1180498, 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_LiBC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49666100
_cell_length_b   4.49670904
_cell_length_c   2.98610400
_cell_angle_alpha   90.00000315
_cell_angle_beta   90.00001919
_cell_angle_gamma   119.99675754
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBC
_chemical_formula_sum   'Li2 B2 C2'
_cell_volume   52.29193170
_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  0.99999900  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000100  0.00000000  0.50000000  1.0
  B  B2  1  0.33333200  0.66666900  0.74999800  1.0
  B  B3  1  0.66666600  0.33333200  0.25000200  1.0
  C  C4  1  0.33332900  0.66667600  0.25000200  1.0
  C  C5  1  0.66667400  0.33332300  0.74999800  1.0

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