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Ti(ReTc)2

Alexandria ALEX

Alex-ID: agm005873096 · Space group: C2/m (#12)

Basic Information

Formula
Ti(ReTc)2
Alex-ID
agm005873096
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.31
ų
Cell a
4.1256
Å
Cell b
4.2412
Å
Cell c
5.3954
Å
α angle
86.78
°
β angle
90.00
°
γ angle
119.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(ReTc)2
Ti
1.00 · 20.0%
Re
2.00 · 40.0%
Tc
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4643
eV/atom
Formation energy
0.2103
eV/atom
Corrected total energy
-52.4714
eV
Raw total energy
-52.4714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
3.7542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_516_spg12

Decomposition

Ti5Re24 ReTc Ti2ReTc3

Computed at

2023-08-04 12:31:23.666732

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005873096).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005873096
data_agm005873096
_cell_length_a     4.12556
_cell_length_b     4.24121
_cell_length_c     5.39535
_cell_angle_alpha  86.77736
_cell_angle_beta   90.00463
_cell_angle_gamma  119.10320
_cell_volume       82.31479
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.35456 0.70914 0.64785 1.00000
  Re2 Re 0.64544 0.29086 0.35215 1.00000
  Tc1 Tc 0.67653 0.35307 0.83255 1.00000
  Tc2 Tc 0.32347 0.64693 0.16745 1.00000
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