LiCuO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-754912 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

LiCuO2

MP-ID

mp-754912

Elements

Sites

Density

4.3809

g/cm³

Volume

38.85

Å³

Cell a

2.9685

Cell b

2.9685

Cell c

5.0905

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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 21)

2θ	d (Å)	I	hkl
17.42	5.0905	100.0	(0,0,0,1)
34.90	2.5708	25.4	(1,0,-1,0)
35.26	2.5452	6.4	(0,0,0,2)
39.26	2.2947	75.5	(1,0,-1,1)
50.46	1.8087	45.2	(1,0,-1,2)
54.04	1.6968	2.2	(0,0,0,3)
62.59	1.4842	5.7	(1,1,-2,0)
62.59	1.4842	11.4	(2,-1,-1,0)
65.51	1.4249	4.7	(1,1,-2,1)
65.51	1.4249	9.4	(2,-1,-1,1)
65.96	1.4162	18.4	(1,0,-1,3)
73.71	1.2854	1.9	(2,0,-2,0)
73.92	1.2822	1.7	(1,1,-2,2)
73.92	1.2822	3.4	(2,-1,-1,2)
74.57	1.2726	2.1	(0,0,0,4)
76.43	1.2463	5.9	(2,0,-2,1)
76.43	1.2463	3.0	(2,-2,0,1)
84.43	1.1474	5.6	(2,0,-2,2)
84.43	1.1474	2.8	(2,-2,0,2)
85.05	1.1405	5.4	(1,0,-1,4)
87.27	1.1172	3.4	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-1.34357

eV/atom

Energy/atom

-5.31958

eV/atom

Energy above Hull

0.1070

eV/atom

Uncorrected Energy

-4.9761

eV/atom

Volume/atom

9.71

Å³

c/a Ratio

1.7149

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051470

μB/Å³

Elastic Properties

K_VRH

109.670

GPa

G_VRH

25.035

GPa

Young's Modulus E

69.794

GPa

Poisson Ratio ν

0.394

Pugh Ratio K/G

4.381

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

56.735

Lame λ

92.980

GPa

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.7680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0516

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.437

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

56.7350

Homogeneous Poisson ν

0.3940

Debye Temperature

427.3

Sound Velocity

2,703.9

m/s

Homogeneity

0.3940

Related Tasks

Related computation task IDs (2)

aaabzhwm aaadycow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754912

Reference Citation

The crystal structure and related material properties of LiCuO2 were obtained from the Materials Project database (MP-ID: mp-754912, 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_LiCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96846157
_cell_length_b   2.96846157
_cell_length_c   5.09045000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuO2
_chemical_formula_sum   'Li1 Cu1 O2'
_cell_volume   38.84630453
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.59647500  1.0
  Cu  Cu1  1  0.33333300  0.66666700  0.02745700  1.0
  O  O2  1  0.66666700  0.33333300  0.79976300  1.0
  O  O3  1  0.00000000  0.00000000  0.22530500  1.0

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