Basic Information
Formula
TiReSi
MP-ID
mp-1095145
Elements
3
Sites
9
Density
10.1449
g/cm³
Volume
128.73
ų
Cell a
6.7779
Å
Cell b
6.7779
Å
Cell c
3.2357
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 |
|---|---|---|---|
| 15.09 | 5.8698 | 28.6 | (1,0,-1,0) |
| 26.30 | 3.3889 | 62.6 | (2,-1,-1,0) |
| 27.57 | 3.2357 | 29.3 | (0,0,0,1) |
| 30.46 | 2.9349 | 3.4 | (2,0,-2,0) |
| 31.57 | 2.8337 | 10.7 | (1,0,-1,1) |
| 38.47 | 2.3403 | 100.0 | (2,-1,-1,1) |
| 40.67 | 2.2186 | 61.1 | (3,-1,-2,0) |
| 41.54 | 2.1739 | 10.3 | (2,-2,0,1) |
| 41.54 | 2.1739 | 20.7 | (2,0,-2,1) |
| 46.41 | 1.9566 | 20.3 | (3,0,-3,0) |
| 49.84 | 1.8298 | 42.7 | (3,-1,-2,1) |
| 54.83 | 1.6743 | 7.5 | (3,0,-3,1) |
| 56.53 | 1.6280 | 5.5 | (4,-1,-3,0) |
| 56.92 | 1.6179 | 12.3 | (0,0,0,2) |
| 59.24 | 1.5597 | 1.8 | (1,0,-1,2) |
| 61.80 | 1.5011 | 5.2 | (4,-2,-2,1) |
| 63.38 | 1.4675 | 4.0 | (4,-4,0,0) |
| 63.38 | 1.4675 | 8.0 | (4,0,-4,0) |
| 63.74 | 1.4600 | 7.6 | (2,-1,-1,2) |
| 63.74 | 1.4600 | 3.8 | (1,1,-2,2) |
| 64.02 | 1.4543 | 2.6 | (4,-3,-1,1) |
| 64.02 | 1.4543 | 5.2 | (4,-1,-3,1) |
| 69.85 | 1.3466 | 7.3 | (5,-2,-3,0) |
| 69.85 | 1.3466 | 3.7 | (3,2,-5,0) |
Energy Properties
Formation Energy/atom
-0.71235
eV/atom
Energy/atom
-9.30199
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.5063
eV/atom
Volume/atom
14.30
ų
c/a Ratio
0.4774
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.595
Family
Ti-rich Multi-Component
Matrix Element
Ti · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095145
Reference Citation
The crystal structure and related material properties of TiReSi were obtained from the Materials Project database (MP-ID: mp-1095145, 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_TiReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77787633
_cell_length_b 6.77787633
_cell_length_c 3.23571294
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000458
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiReSi
_chemical_formula_sum 'Ti3 Re3 Si3'
_cell_volume 128.73240355
_cell_formula_units_Z 3
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 0.40328177 0.40328177 0.50000000 1.0
Ti Ti1 1 0.59671823 -0.00000000 0.50000000 1.0
Ti Ti2 1 -0.00000000 0.59671823 0.50000000 1.0
Re Re3 1 0.73759801 0.73759801 0.00000000 1.0
Re Re4 1 0.26240199 -0.00000000 -0.00000000 1.0
Re Re5 1 -0.00000000 0.26240199 -0.00000000 1.0
Si Si6 1 0.66666700 0.33333300 0.00000000 1.0
Si Si7 1 0.33333300 0.66666700 -0.00000000 1.0
Si Si8 1 0.00000000 -0.00000000 0.50000000 1.0
