Ti2Re
传统材料 TRAMP-ID: mp-1018125 · Space group: P-3m1 (#164)
Basic Information
Formula
Ti2Re
MP-ID
mp-1018125
Elements
2
Sites
3
Density
9.9652
g/cm³
Volume
46.98
ų
Cell a
4.3728
Å
Cell b
4.3728
Å
Cell c
2.8371
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 23.49 | 3.7870 | 92.6 | (1,0,-1,0) |
| 23.49 | 3.7870 | 46.3 | (1,-1,0,0) |
| 31.53 | 2.8371 | 29.9 | (0,0,0,1) |
| 39.70 | 2.2706 | 9.5 | (1,0,-1,1) |
| 39.70 | 2.2706 | 100.0 | (1,-1,0,1) |
| 39.70 | 2.2706 | 9.5 | (0,1,-1,-1) |
| 39.70 | 2.2706 | 9.5 | (1,-1,0,-1) |
| 39.70 | 2.2706 | 50.0 | (1,0,-1,-1) |
| 41.29 | 2.1864 | 90.9 | (2,-1,-1,0) |
| 41.29 | 2.1864 | 45.5 | (1,-2,1,0) |
| 48.05 | 1.8935 | 7.4 | (2,0,-2,0) |
| 48.05 | 1.8935 | 7.4 | (0,2,-2,0) |
| 48.05 | 1.8935 | 7.4 | (2,-2,0,0) |
| 52.87 | 1.7318 | 14.6 | (2,-1,-1,1) |
| 52.87 | 1.7318 | 7.3 | (1,-2,1,1) |
| 52.87 | 1.7318 | 7.3 | (1,-2,1,-1) |
| 52.87 | 1.7318 | 7.3 | (1,1,-2,-1) |
| 52.87 | 1.7318 | 7.3 | (2,-1,-1,-1) |
| 58.61 | 1.5749 | 15.5 | (2,0,-2,1) |
| 58.61 | 1.5749 | 6.6 | (2,-2,0,1) |
| 58.61 | 1.5749 | 15.5 | (0,2,-2,-1) |
| 58.61 | 1.5749 | 15.5 | (2,-2,0,-1) |
| 58.61 | 1.5749 | 3.3 | (2,0,-2,-1) |
| 65.18 | 1.4314 | 3.1 | (2,1,-3,0) |
Energy Properties
Formation Energy/atom
-0.35225
eV/atom
Energy/atom
-26.44762
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.4476
eV/atom
Volume/atom
15.66
ų
c/a Ratio
0.6488
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.868
Family
Ti-based Alloy
Matrix Element
Ti · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018125
Reference Citation
The crystal structure and related material properties of Ti2Re were obtained from the Materials Project database (MP-ID: mp-1018125, 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_Ti2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37283330
_cell_length_b 4.37283198
_cell_length_c 2.83705159
_cell_angle_alpha 90.00000925
_cell_angle_beta 89.99964985
_cell_angle_gamma 119.99998087
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Re
_chemical_formula_sum 'Ti2 Re1'
_cell_volume 46.98115195
_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 0.66666400 0.33333200 0.70375214 1.0
Ti Ti1 1 0.33333600 0.66666800 0.29624786 1.0
Re Re2 1 0.00000000 0.00000000 0.00000000 1.0
