LiCuO2

弹性数据 ELA

MP-ID: mp-996987 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

LiCuO2

MP-ID

mp-996987

Elements

Sites

Density

4.4926

g/cm³

Volume

75.76

Å³

Cell a

2.7562

Cell b

5.1494

Cell c

5.3381

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

Crystal System

Orthorhombic

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
24.01	3.7061	100.0	(0,1,1)
33.58	2.6690	18.3	(0,0,2)
34.85	2.5747	8.7	(0,2,0)
36.70	2.4490	18.8	(1,0,1)
36.99	2.4300	18.0	(1,1,0)
37.97	2.3696	5.2	(0,1,2)
38.83	2.3190	1.4	(0,2,1)
40.80	2.2116	5.3	(1,1,1)
49.17	1.8530	17.1	(0,2,2)
50.81	1.7968	21.2	(1,1,2)
51.50	1.7745	36.5	(1,2,1)
54.57	1.6818	5.9	(0,1,3)
56.30	1.6341	4.2	(0,3,1)
62.09	1.4949	12.4	(1,0,3)
63.89	1.4570	8.6	(1,3,0)
68.03	1.3781	4.7	(2,0,0)
70.57	1.3345	1.1	(0,0,4)
73.21	1.2928	4.7	(1,2,3)
73.29	1.2917	7.0	(2,1,1)
73.57	1.2874	2.3	(0,4,0)
74.14	1.2789	4.9	(1,3,2)
77.22	1.2354	4.3	(0,3,3)
78.04	1.2245	2.9	(2,0,2)
78.77	1.2150	1.8	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.42899

eV/atom

Energy/atom

-5.40500

eV/atom

Energy above Hull

0.0216

eV/atom

Uncorrected Energy

-5.0615

eV/atom

Volume/atom

9.47

Å³

c/a Ratio

1.9368

Electronic Properties

Metallic

Non-metal

Band Gap

0.507

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

78.449

GPa

G_VRH

43.139

GPa

Young's Modulus E

109.370

GPa

Poisson Ratio ν

0.268

Pugh Ratio K/G

1.819

Vickers Hardness Est.

5.986

GPa

Ductility

Brittle

Anisotropy

2.237

Lame λ

49.690

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.2370

Homogeneous Poisson ν

0.2680

Debye Temperature

549.4

Sound Velocity

3,447.4

m/s

Homogeneity

0.2680

Related Tasks

Related computation task IDs (2)

aaacetfy aaadaxam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996987

Reference Citation

The crystal structure and related material properties of LiCuO2 were obtained from the Materials Project database (MP-ID: mp-996987, 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   2.75618100
_cell_length_b   5.14939400
_cell_length_c   5.33807800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuO2
_chemical_formula_sum   'Li2 Cu2 O4'
_cell_volume   75.76153627
_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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  O  O4  1  0.00000000  0.19639900  0.85641500  1.0
  O  O5  1  0.50000000  0.69639900  0.64358500  1.0
  O  O6  1  0.00000000  0.80360100  0.14358500  1.0
  O  O7  1  0.50000000  0.30360100  0.35641500  1.0

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