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Ti2(ReH3)3

Alexandria ALEX

Alex-ID: agm006190835 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti2(ReH3)3
Alex-ID
agm006190835
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
109.27
ų
Cell a
3.7659
Å
Cell b
3.7660
Å
Cell c
8.8966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(ReH3)3
Ti
2.00 · 14.3%
Re
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4839
eV/atom
Formation energy
0.2306
eV/atom
Corrected total energy
-79.0641
eV
Raw total energy
-79.0641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0928
eV
DOS at Fermi level
4.7088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_423_spg164

Decomposition

Re8H H2 TiH2

Computed at

2024-02-02 12:10:46

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: agm006190835).

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 agm006190835
data_agm006190835
_cell_length_a     3.76594
_cell_length_b     3.76597
_cell_length_c     8.89660
_cell_angle_alpha  89.99980
_cell_angle_beta   89.99952
_cell_angle_gamma  120.00012
_cell_volume       109.27078
_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 0.33333 0.66667 0.80562 1.00000
  Ti2 Ti 0.66667 0.33333 0.19438 1.00000
  Re1 Re 0.33333 0.66667 0.38542 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Re3 Re 0.66667 0.33333 0.61458 1.00000
  H1 H 0.84154 0.68308 0.36970 1.00000
  H2 H 0.84154 0.15846 0.36971 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.15846 0.84154 0.63029 1.00000
  H5 H 0.68307 0.84154 0.63028 1.00000
  H6 H 0.31693 0.15846 0.36972 1.00000
  H7 H 0.15846 0.31692 0.63030 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 1.00000 1.00000
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