Basic Information
Formula
Li2InRh
MP-ID
mp-31442
Elements
3
Sites
4
Density
6.2628
g/cm³
Volume
61.41
ų
Cell a
4.4284
Å
Cell b
4.4284
Å
Cell c
4.4284
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.62 | 3.6158 | 64.1 | (1,1,1) |
| 24.62 | 3.6158 | 64.1 | (0,1,0) |
| 40.75 | 2.2142 | 20.0 | (2,1,1) |
| 40.75 | 2.2142 | 100.0 | (1,2,1) |
| 48.19 | 1.8883 | 45.7 | (2,2,1) |
| 48.19 | 1.8883 | 15.2 | (1,1,-1) |
| 59.00 | 1.5657 | 19.7 | (2,2,0) |
| 64.90 | 1.4368 | 8.1 | (3,2,2) |
| 64.90 | 1.4368 | 16.2 | (2,0,-1) |
| 74.18 | 1.2784 | 16.3 | (3,3,2) |
| 74.18 | 1.2784 | 22.9 | (2,-1,-1) |
| 79.53 | 1.2053 | 1.1 | (3,3,3) |
| 79.53 | 1.2053 | 12.4 | (3,3,1) |
| 79.53 | 1.2053 | 4.5 | (2,0,3) |
| 88.27 | 1.1071 | 4.2 | (4,2,2) |
| 88.27 | 1.1071 | 6.4 | (2,2,4) |
| 88.27 | 1.1071 | 2.1 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.41735
eV/atom
Energy/atom
-13.28941
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.2894
eV/atom
Volume/atom
15.35
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
70.882
GPa
GVRH
25.237
GPa
Young's Modulus E
67.679
GPa
Poisson Ratio ν
0.341
Pugh Ratio K/G
2.809
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.951
Lame λ
54.057
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
B
Score
0.509
Family
Li-rich Multi-Component
Matrix Element
Li · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31442
Reference Citation
The crystal structure and related material properties of Li2InRh were obtained from the Materials Project database (MP-ID: mp-31442, 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_Li2InRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42841826
_cell_length_b 4.42841795
_cell_length_c 4.42841782
_cell_angle_alpha 59.99999337
_cell_angle_beta 59.99999570
_cell_angle_gamma 59.99999471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InRh
_chemical_formula_sum 'Li2 In1 Rh1'
_cell_volume 61.40882316
_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 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.25000000 0.25000000 0.25000000 1.0
In In2 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh3 1 -0.00000000 -0.00000000 -0.00000000 1.0
