LiCuO2

弹性数据 ELA

MP-ID: mp-9158 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

LiCuO2

MP-ID

mp-9158

Elements

Sites

Density

4.6072

g/cm³

Volume

36.94

Å³

Cell a

2.6972

Cell b

3.1556

Cell c

4.9884

α Angle

81.85

β Angle

74.32

γ Angle

64.70

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
18.48	4.8005	100.0	(0,0,1)
31.37	2.8516	57.1	(0,1,0)
36.15	2.4847	40.5	(0,1,1)
37.15	2.4200	12.7	(0,1,-1)
37.47	2.4003	7.2	(0,0,2)
37.96	2.3705	8.3	(1,0,0)
37.96	2.3705	8.3	(1,1,1)
38.20	2.3560	9.8	(1,0,1)
38.20	2.3560	9.8	(1,1,0)
46.53	1.9516	13.4	(1,0,-1)
46.53	1.9516	13.4	(1,1,2)
47.15	1.9276	43.5	(1,0,2)
48.86	1.8641	2.9	(0,1,2)
50.43	1.8097	2.8	(0,1,-2)
57.60	1.6002	4.7	(0,0,3)
60.08	1.5399	1.3	(1,-1,0)
60.08	1.5399	1.3	(1,2,1)
60.60	1.5280	5.9	(1,-1,1)
60.60	1.5280	5.9	(1,2,0)
61.04	1.5181	8.9	(1,0,-2)
61.04	1.5181	8.9	(1,1,3)
61.89	1.4992	4.9	(1,0,3)
61.89	1.4992	4.9	(1,1,-2)
65.46	1.4258	4.9	(0,2,0)

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Energy Properties

Formation Energy/atom

-1.45058

eV/atom

Energy/atom

-5.42659

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.5824

eV/atom

Volume/atom

9.23

Å³

c/a Ratio

1.8495

Electronic Properties

Metallic

Non-metal

Band Gap

0.378

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

81.110

GPa

G_VRH

41.021

GPa

Young's Modulus E

105.310

GPa

Poisson Ratio ν

0.284

Pugh Ratio K/G

1.977

Vickers Hardness Est.

4.911

GPa

Ductility

Brittle

Anisotropy

3.203

Lame λ

53.763

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

3.2030

Homogeneous Poisson ν

0.2840

Debye Temperature

534.6

Sound Velocity

3,326.1

m/s

Homogeneity

0.2840

Related Tasks

Related computation task IDs (3)

aaacaolt aaacmycw aaaegxco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9158

Reference Citation

The crystal structure and related material properties of LiCuO2 were obtained from the Materials Project database (MP-ID: mp-9158, 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   2.69714585
_cell_length_b   3.15558732
_cell_length_c   4.98840851
_cell_angle_alpha   81.85476515
_cell_angle_beta   74.31542630
_cell_angle_gamma   64.69986096
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuO2
_chemical_formula_sum   'Li1 Cu1 O2'
_cell_volume   36.93841493
_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  0.50000000  0.50000000  1.0
  Cu  Cu1  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O2  1  0.57527605  0.10159011  0.74785580  1.0
  O  O3  1  0.42472395  0.89840989  0.25214420  1.0

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