Basic Information
Formula
Li2SnIr
MP-ID
mp-1001914
Elements
3
Sites
4
Density
9.3532
g/cm³
Volume
57.67
ų
Cell a
4.3366
Å
Cell b
4.3366
Å
Cell c
4.3366
Å
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
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.15 | 3.5408 | 9.7 | (1,1,1) |
| 29.12 | 3.0664 | 100.0 | (1,1,0) |
| 41.65 | 2.1683 | 88.3 | (2,1,1) |
| 49.28 | 1.8491 | 4.7 | (2,2,1) |
| 51.63 | 1.7704 | 28.0 | (2,2,2) |
| 60.37 | 1.5332 | 15.1 | (2,2,0) |
| 66.45 | 1.4070 | 1.9 | (3,2,2) |
| 68.41 | 1.3713 | 36.9 | (3,2,1) |
| 76.02 | 1.2519 | 31.4 | (3,3,2) |
| 81.56 | 1.1803 | 1.3 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.23374
eV/atom
Energy/atom
-4.40021
eV/atom
Energy above Hull
0.1797
eV/atom
Uncorrected Energy
-4.4002
eV/atom
Volume/atom
14.42
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
85.092
GPa
GVRH
24.121
GPa
Young's Modulus E
66.116
GPa
Poisson Ratio ν
0.371
Pugh Ratio K/G
3.528
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
81.297
Lame λ
69.011
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.389
Family
Li-rich Multi-Component
Matrix Element
Li · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001914
Reference Citation
The crystal structure and related material properties of Li2SnIr were obtained from the Materials Project database (MP-ID: mp-1001914, 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_Li2SnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33655295
_cell_length_b 4.33655295
_cell_length_c 4.33655295
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SnIr
_chemical_formula_sum 'Li2 Sn1 Ir1'
_cell_volume 57.66588529
_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 0.75000000 0.75000000 0.75000000 1.0
Li Li1 1 0.25000000 0.25000000 0.25000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1.0
