LiCu3

Traditional Materials TRA

MP-ID: mp-974058 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiCu3

MP-ID

mp-974058

Elements

Sites

Density

7.0546

g/cm³

Volume

46.51

Å³

Cell a

4.0366

Cell b

4.0366

Cell c

4.0366

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 10)

2θ	d (Å)	I	hkl
27.05	3.2958	24.7	(1,1,1)
31.34	2.8543	12.7	(1,1,0)
44.91	2.0183	100.0	(2,1,1)
53.22	1.7212	10.5	(2,2,1)
55.79	1.6479	3.0	(2,2,2)
65.39	1.4271	14.9	(2,2,0)
72.12	1.3096	3.9	(3,2,2)
74.31	1.2765	3.6	(3,2,1)
82.84	1.1653	28.9	(3,3,2)
89.13	1.0986	2.9	(3,3,3)

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Energy Properties

Formation Energy/atom

0.01429

eV/atom

Energy/atom

-8.71749

eV/atom

Energy above Hull

0.0256

eV/atom

Uncorrected Energy

-8.7175

eV/atom

Volume/atom

11.63

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

Elastic data not available

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

0.869

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Related Tasks

Related computation task IDs (2)

aaacdlfr aaaehjwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974058

Reference Citation

The crystal structure and related material properties of LiCu3 were obtained from the Materials Project database (MP-ID: mp-974058, 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_LiCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03655712
_cell_length_b   4.03655712
_cell_length_c   4.03655712
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu3
_chemical_formula_sum   'Li1 Cu3'
_cell_volume   46.50699816
_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  0.74999900  0.74999900  0.74999900  1.0
  Cu  Cu1  1  0.00000000  -0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.25000100  0.25000100  0.25000100  1.0

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