Li3In
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-976055 · Space group: I4/mmm (#139)
Basic Information
Formula
Li3In
MP-ID
mp-976055
Elements
2
Sites
4
Density
3.0761
g/cm³
Volume
73.22
ų
Cell a
5.1513
Å
Cell b
5.1513
Å
Cell c
5.1513
Å
α Angle
132.35
°
β Angle
132.35
°
γ Angle
69.67
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.01 | 4.2281 | 33.8 | (1,1,-1) |
| 23.83 | 3.7338 | 100.0 | (1,0,-1) |
| 30.38 | 2.9426 | 27.1 | (1,-1,0) |
| 37.23 | 2.4152 | 43.8 | (2,0,-1) |
| 38.58 | 2.3338 | 28.3 | (2,1,-2) |
| 42.77 | 2.1140 | 7.4 | (2,2,-2) |
| 43.49 | 2.0807 | 14.0 | (1,-1,1) |
| 48.78 | 1.8669 | 14.1 | (2,0,-2) |
| 50.19 | 1.8176 | 25.9 | (2,-1,-1) |
| 53.36 | 1.7169 | 10.7 | (3,1,-2) |
| 58.95 | 1.5668 | 7.8 | (3,2,-3) |
| 59.52 | 1.5531 | 15.2 | (3,0,-2) |
| 62.65 | 1.4829 | 9.2 | (3,1,-3) |
| 63.20 | 1.4713 | 4.5 | (2,-2,0) |
| 66.32 | 1.4094 | 1.4 | (3,3,-3) |
| 67.39 | 1.3896 | 5.2 | (3,-1,-1) |
| 68.55 | 1.3689 | 4.9 | (2,-1,-2) |
| 71.72 | 1.3160 | 4.3 | (2,-2,1) |
| 74.67 | 1.2711 | 5.4 | (3,3,-4) |
| 75.69 | 1.2565 | 10.4 | (3,-1,-2) |
| 76.04 | 1.2516 | 7.3 | (4,1,-3) |
| 76.55 | 1.2446 | 3.6 | (3,0,-3) |
| 79.34 | 1.2076 | 4.6 | (4,0,-2) |
| 82.70 | 1.1669 | 3.0 | (4,2,-4) |
Energy Properties
Formation Energy/atom
-0.28755
eV/atom
Energy/atom
-7.72222
eV/atom
Energy above Hull
0.0167
eV/atom
Uncorrected Energy
-7.7222
eV/atom
Volume/atom
18.31
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
24.671
GPa
GVRH
16.433
GPa
Young's Modulus E
40.342
GPa
Poisson Ratio ν
0.227
Pugh Ratio K/G
1.501
Vickers Hardness Est.
3.394
GPa
Ductility
Ductile
Anisotropy
3.559
Lame λ
13.716
GPa
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
A
Score
0.710
Family
Binary Alloy
Matrix Element
Li · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.5590
Homogeneous Poisson ν
0.2270
Debye Temperature
289.0
K
Sound Velocity
2,559.3
m/s
Homogeneity
0.2270
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976055
Reference Citation
The crystal structure and related material properties of Li3In were obtained from the Materials Project database (MP-ID: mp-976055, 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_Li3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15126564
_cell_length_b 5.15126564
_cell_length_c 5.15126564
_cell_angle_alpha 132.35228370
_cell_angle_beta 132.35228370
_cell_angle_gamma 69.67319895
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3In
_chemical_formula_sum 'Li3 In1'
_cell_volume 73.22091101
_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 0.75000100 0.25000000 0.50000000 1.0
Li Li1 1 0.25000000 0.75000100 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 -0.00000000 1.0
In In3 1 -0.00000000 -0.00000000 -0.00000000 1.0
