LiCu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862658 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

LiCu3

MP-ID

mp-862658

Elements

Sites

Density

7.0857

g/cm³

Volume

46.30

Å³

Cell a

4.4125

Cell b

4.4125

Cell c

4.4125

α Angle

132.15

β Angle

132.15

γ Angle

70.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 17)

2θ	d (Å)	I	hkl
24.63	3.6146	10.7	(1,1,-1)
27.81	3.2075	31.7	(1,0,-1)
35.47	2.5308	8.3	(1,-1,0)
43.66	2.0732	100.0	(2,0,-1)
45.37	1.9989	8.1	(2,1,-2)
50.50	1.8073	15.9	(2,2,-2)
51.04	1.7895	30.7	(1,-1,1)
57.46	1.6038	3.8	(2,0,-2)
59.12	1.5628	6.8	(2,-1,-1)
63.22	1.4708	2.7	(3,1,-2)
70.21	1.3406	1.9	(3,2,-3)
70.65	1.3333	3.8	(3,0,-2)
74.64	1.2716	17.9	(3,1,-3)
75.07	1.2654	8.8	(2,-2,0)
80.40	1.1943	1.3	(3,-1,-1)
81.83	1.1771	1.2	(2,-1,-2)
85.87	1.1318	1.1	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.01127

eV/atom

Energy/atom

-8.74305

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.7430

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

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

92.453

GPa

G_VRH

43.619

GPa

Young's Modulus E

113.074

GPa

Poisson Ratio ν

0.296

Pugh Ratio K/G

2.120

Vickers Hardness Est.

4.560

GPa

Ductility

Brittle

Anisotropy

1.160

Lame λ

63.374

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.886

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1600

Homogeneous Poisson ν

0.2960

Debye Temperature

364.5

Sound Velocity

2,770.0

m/s

Homogeneity

0.2960

Related Tasks

Related computation task IDs (2)

aaachtnj aaaehkbi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862658

Reference Citation

The crystal structure and related material properties of LiCu3 were obtained from the Materials Project database (MP-ID: mp-862658, 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_LiCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41254270
_cell_length_b   4.41254270
_cell_length_c   4.41254270
_cell_angle_alpha   132.14779156
_cell_angle_beta   132.14779156
_cell_angle_gamma   69.99570612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu3
_chemical_formula_sum   'Li1 Cu3'
_cell_volume   46.30296400
_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  0.00000000  1.0
  Cu  Cu1  1  0.74999900  0.25000000  0.49999900  1.0
  Cu  Cu2  1  0.25000000  0.74999900  0.49999900  1.0
  Cu  Cu3  1  0.50000100  0.50000100  0.00000000  1.0

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