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TiCu5H11

Alexandria ALEX

Alex-ID: agm006548809 · Space group: C2/m (#12)

Basic Information

Formula
TiCu5H11
Alex-ID
agm006548809
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.35
ų
Cell a
4.6672
Å
Cell b
4.6672
Å
Cell c
7.6365
Å
α angle
71.23
°
β angle
71.23
°
γ angle
110.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCu5H11
Ti
1.00 · 5.9%
Cu
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.2432
eV/atom
Formation energy
0.1244
eV/atom
Corrected total energy
-62.2174
eV
Raw total energy
-62.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
4.0834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_24_spg12

Decomposition

CuH4 Cu TiH2

Computed at

2024-08-07 17:07:19.042751

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: agm006548809).

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 agm006548809
data_agm006548809
_cell_length_a     4.66723
_cell_length_b     4.66723
_cell_length_c     7.63654
_cell_angle_alpha  71.22687
_cell_angle_beta   71.22687
_cell_angle_gamma  110.65679
_cell_volume       128.35093
_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 0.50000 1.00000
  Cu1 Cu 0.16391 0.80316 0.16785 1.00000
  Cu2 Cu 0.83609 0.19684 0.83215 1.00000
  Cu3 Cu 0.19684 0.83609 0.83215 1.00000
  Cu4 Cu 0.80316 0.16391 0.16785 1.00000
  Cu5 Cu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.56553 0.56553 0.68526 1.00000
  H2 H 0.43447 0.43447 0.31474 1.00000
  H3 H 0.10657 0.39725 0.21461 1.00000
  H4 H 0.89343 0.60275 0.78539 1.00000
  H5 H 0.60275 0.89343 0.78539 1.00000
  H6 H 0.39725 0.10657 0.21461 1.00000
  H7 H 0.00000 0.00000 0.00000 1.00000
  H8 H 0.07541 0.37269 0.57285 1.00000
  H9 H 0.92459 0.62731 0.42715 1.00000
  H10 H 0.62731 0.92459 0.42715 1.00000
  H11 H 0.37269 0.07541 0.57285 1.00000
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