Li3Ga

Traditional Materials TRA

MP-ID: mp-976025 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Ga

MP-ID

mp-976025

Elements

Sites

Density

2.3959

g/cm³

Volume

62.75

Å³

Cell a

4.6953

Cell b

4.6953

Cell c

4.6953

α Angle

127.79

β Angle

127.79

γ Angle

76.97

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 23)

2θ	d (Å)	I	hkl
24.22	3.6754	26.3	(1,1,-1)
24.72	3.6020	100.0	(1,0,-1)
30.60	2.9218	29.2	(1,-1,0)
39.40	2.2872	49.4	(2,0,-1)
42.91	2.1076	22.9	(2,1,-2)
43.82	2.0661	18.2	(1,-1,1)
49.61	1.8377	6.3	(2,2,-2)
50.69	1.8010	13.8	(2,0,-2)
50.96	1.7922	27.2	(2,-1,-1)
59.42	1.5556	8.4	(2,2,-3)
63.00	1.4754	14.0	(3,0,-2)
63.70	1.4609	5.8	(2,-2,0)
67.64	1.3851	5.6	(3,2,-3)
68.31	1.3731	9.3	(3,1,-3)
69.20	1.3576	5.2	(3,-1,-1)
69.42	1.3538	5.2	(2,-1,-2)
72.31	1.3067	4.6	(2,-2,1)
77.53	1.2312	12.6	(3,-1,-2)
79.89	1.2007	3.5	(3,0,-3)
84.15	1.1505	6.1	(4,1,-3)
84.77	1.1436	5.0	(4,0,-2)
85.81	1.1324	5.8	(3,-2,-1)
86.05	1.1298	4.8	(3,3,-4)

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Energy Properties

Formation Energy/atom

-0.21806

eV/atom

Energy/atom

-4.86879

eV/atom

Energy above Hull

0.0337

eV/atom

Uncorrected Energy

-4.8688

eV/atom

Volume/atom

15.69

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

Li · 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

0.699

Family

Binary Alloy

Matrix Element

Li · 0.750

Related Tasks

Related computation task IDs (2)

aaacdnxs aaaehbio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976025

Reference Citation

The crystal structure and related material properties of Li3Ga were obtained from the Materials Project database (MP-ID: mp-976025, 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_Li3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69527511
_cell_length_b   4.69527511
_cell_length_c   4.69527511
_cell_angle_alpha   127.78867031
_cell_angle_beta   127.78867031
_cell_angle_gamma   76.96762467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ga
_chemical_formula_sum   'Li3 Ga1'
_cell_volume   62.75460551
_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  0.24999900  0.50000000  1.0
  Li  Li1  1  0.24999900  0.74999900  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ga  Ga3  1  0.00000000  0.00000000  -0.00000000  1.0

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