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Ti4Re8H

Alexandria ALEX

Alex-ID: agm098007207 · Space group: P6/mmm (#191)

Basic Information

Formula
Ti4Re8H
Alex-ID
agm098007207
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
195.84
ų
Cell a
8.8549
Å
Cell b
8.8549
Å
Cell c
2.8840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Re8H
Ti
4.00 · 30.8%
Re
8.00 · 61.5%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.6739
eV/atom
Formation energy
0.3108
eV/atom
Corrected total energy
-130.3640
eV
Raw total energy
-130.3640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4428
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Ti5Re24 Ti2Re3 TiH2

Computed at

2025-04-29 19:01:35

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: agm098007207).

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 agm098007207
data_agm098007207
_cell_length_a     8.85494
_cell_length_b     8.85494
_cell_length_c     2.88405
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       195.84109
_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
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  Re1 Re 0.16835 0.33669 0.50000 1.00000
  Re2 Re 0.16835 0.83165 0.50000 1.00000
  Re3 Re 0.66667 0.33333 0.50000 1.00000
  Re4 Re 0.66331 0.83165 0.50000 1.00000
  Re5 Re 0.33669 0.16835 0.50000 1.00000
  Re6 Re 0.33333 0.66667 0.50000 1.00000
  Re7 Re 0.83165 0.16835 0.50000 1.00000
  Re8 Re 0.83165 0.66331 0.50000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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