Basic Information
Formula
Li2In
MP-ID
mp-31324
Elements
2
Sites
6
Density
3.8693
g/cm³
Volume
110.47
ų
Cell a
4.6795
Å
Cell b
4.6933
Å
Cell c
5.5503
Å
α Angle
115.01
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 17.63 | 5.0298 | 27.5 | (0,0,1) |
| 20.89 | 4.2532 | 67.1 | (0,1,0) |
| 20.89 | 4.2532 | 67.1 | (0,1,-1) |
| 26.01 | 3.4261 | 84.4 | (1,0,1) |
| 28.36 | 3.1474 | 47.6 | (1,1,0) |
| 35.70 | 2.5149 | 8.3 | (0,0,2) |
| 38.18 | 2.3570 | 100.0 | (1,1,1) |
| 38.36 | 2.3466 | 24.8 | (0,2,-1) |
| 38.48 | 2.3398 | 24.6 | (2,0,0) |
| 40.73 | 2.2153 | 21.8 | (1,0,2) |
| 42.51 | 2.1266 | 5.8 | (0,2,0) |
| 42.62 | 2.1215 | 5.8 | (2,0,1) |
| 44.18 | 2.0500 | 37.3 | (2,1,0) |
| 46.93 | 1.9360 | 16.6 | (1,2,0) |
| 46.93 | 1.9360 | 16.6 | (1,2,-2) |
| 49.28 | 1.8492 | 15.2 | (0,1,2) |
| 53.27 | 1.7198 | 4.1 | (1,1,2) |
| 53.40 | 1.7157 | 2.5 | (0,2,1) |
| 53.40 | 1.7157 | 2.5 | (0,2,-3) |
| 53.49 | 1.7130 | 5.0 | (2,0,2) |
| 54.75 | 1.6766 | 8.4 | (0,0,3) |
| 55.46 | 1.6569 | 16.5 | (2,2,-1) |
| 57.18 | 1.6109 | 7.8 | (1,2,1) |
| 57.18 | 1.6109 | 7.8 | (1,2,-3) |
Energy Properties
Formation Energy/atom
-0.36942
eV/atom
Energy/atom
-9.48675
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.4868
eV/atom
Volume/atom
18.41
ų
c/a Ratio
1.1861
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
28.365
GPa
GVRH
23.649
GPa
Young's Modulus E
55.518
GPa
Poisson Ratio ν
0.174
Pugh Ratio K/G
1.199
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
1.892
Lame λ
12.599
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Li · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31324
Reference Citation
The crystal structure and related material properties of Li2In were obtained from the Materials Project database (MP-ID: mp-31324, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Li2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67951371
_cell_length_b 4.69327212
_cell_length_c 5.55031660
_cell_angle_alpha 115.01105332
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2In
_chemical_formula_sum 'Li4 In2'
_cell_volume 110.46656503
_cell_formula_units_Z 2
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 0.75000000 0.75735506 0.51470911 1.0
Li Li1 1 0.25000000 0.24264494 0.48529089 1.0
Li Li2 1 0.75000000 0.41054654 0.82109508 1.0
Li Li3 1 0.25000000 0.58945346 0.17890492 1.0
In In4 1 0.75000000 0.08731008 0.17462017 1.0
In In5 1 0.25000000 0.91268992 0.82537983 1.0
