Basic Information
Formula
Ti3In3Rh2
MP-ID
mp-11073
Elements
3
Sites
8
Density
8.1626
g/cm³
Volume
141.16
ų
Cell a
7.2815
Å
Cell b
7.2815
Å
Cell c
3.0742
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.45 | 3.6407 | 17.9 | (2,-1,-1,0) |
| 28.31 | 3.1530 | 9.6 | (2,0,-2,0) |
| 29.05 | 3.0742 | 35.8 | (0,0,0,1) |
| 32.40 | 2.7633 | 4.0 | (1,0,-1,1) |
| 37.74 | 2.3834 | 100.0 | (3,-1,-2,0) |
| 38.32 | 2.3488 | 69.4 | (2,-1,-1,1) |
| 41.00 | 2.2011 | 47.5 | (2,0,-2,1) |
| 43.03 | 2.1020 | 20.4 | (3,0,-3,0) |
| 48.32 | 1.8836 | 33.0 | (3,-1,-2,1) |
| 48.32 | 1.8836 | 16.5 | (2,1,-3,1) |
| 50.11 | 1.8204 | 2.4 | (4,-2,-2,0) |
| 50.11 | 1.8204 | 1.2 | (2,2,-4,0) |
| 52.31 | 1.7490 | 2.4 | (4,-1,-3,0) |
| 52.76 | 1.7352 | 11.8 | (3,0,-3,1) |
| 58.55 | 1.5765 | 1.5 | (4,-4,0,0) |
| 58.55 | 1.5765 | 3.0 | (4,0,-4,0) |
| 60.20 | 1.5371 | 12.1 | (0,0,0,2) |
| 60.95 | 1.5202 | 4.6 | (4,-1,-3,1) |
| 60.95 | 1.5202 | 2.3 | (3,1,-4,1) |
| 64.40 | 1.4467 | 6.5 | (5,-2,-3,0) |
| 65.97 | 1.4161 | 2.4 | (2,-1,-1,2) |
| 66.67 | 1.4028 | 5.6 | (4,0,-4,1) |
| 67.83 | 1.3817 | 1.7 | (2,0,-2,2) |
| 68.14 | 1.3761 | 8.7 | (5,-1,-4,0) |
Energy Properties
Formation Energy/atom
-0.45657
eV/atom
Energy/atom
-6.29315
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.9014
eV/atom
Volume/atom
17.64
ų
c/a Ratio
0.4222
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
123.289
GPa
GVRH
57.386
GPa
Young's Modulus E
149.035
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.148
Vickers Hardness Est.
5.737
GPa
Ductility
Brittle
Anisotropy
0.023
Lame λ
85.032
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.375
Element Family
3d-TM
Solute Fraction
0.625
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0230
Homogeneous Poisson ν
0.2990
Debye Temperature
338.5
K
Sound Velocity
2,961.1
m/s
Homogeneity
0.2990
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11073
Reference Citation
The crystal structure and related material properties of Ti3In3Rh2 were obtained from the Materials Project database (MP-ID: mp-11073, 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_Ti3In3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28148007
_cell_length_b 7.28148007
_cell_length_c 3.07416836
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000502
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3In3Rh2
_chemical_formula_sum 'Ti3 In3 Rh2'
_cell_volume 141.15542981
_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
Ti Ti0 1 0.41892462 0.00000000 0.50000000 1.0
Ti Ti1 1 0.58107538 0.58107538 0.50000000 1.0
Ti Ti2 1 0.00000000 0.41892462 0.50000000 1.0
In In3 1 0.76326555 -0.00000000 -0.00000000 1.0
In In4 1 0.23673445 0.23673445 0.00000000 1.0
In In5 1 -0.00000000 0.76326555 -0.00000000 1.0
Rh Rh6 1 0.33333300 0.66666700 0.00000000 1.0
Rh Rh7 1 0.66666700 0.33333300 0.00000000 1.0
