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Ti2Re2Si2C

Alexandria ALEX

Alex-ID: agm002259502 · Space group: Immm (#71)

Basic Information

Formula
Ti2Re2Si2C
Alex-ID
agm002259502
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
92.69
ų
Cell a
3.9978
Å
Cell b
5.6510
Å
Cell c
5.6507
Å
α angle
52.18
°
β angle
69.28
°
γ angle
69.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Re2Si2C
Re
2.00 · 28.6%
Si
2.00 · 28.6%
C
1.00 · 14.3%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3559
eV/atom
Formation energy
-0.2903
eV/atom
Corrected total energy
-62.7880
eV
Raw total energy
-62.7880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
5.6507
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

Re2Si TiReSi Re4Si7 TiC

Computed at

2018-12-25 19:23:41

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: agm002259502).

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 agm002259502
data_agm002259502
_cell_length_a     3.99785
_cell_length_b     5.65097
_cell_length_c     5.65068
_cell_angle_alpha  52.17666
_cell_angle_beta   69.28229
_cell_angle_gamma  69.28560
_cell_volume       92.68723
_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
  Re1 Re 0.21698 0.78312 0.78295 1.00000
  Re2 Re 0.78302 0.21688 0.21705 1.00000
  Si1 Si 0.13743 0.36263 0.36262 1.00000
  Si2 Si 0.86257 0.63737 0.63738 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.49996 0.24627 0.75378 1.00000
  Ti2 Ti 0.50004 0.75373 0.24622 1.00000
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