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TiCu3(H6Se)2

Alexandria ALEX

Alex-ID: agm006646705 · Space group: R-3m (#166)

Basic Information

Formula
TiCu3(H6Se)2
Alex-ID
agm006646705
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.64
ų
Cell a
5.7115
Å
Cell b
5.7115
Å
Cell c
5.7115
Å
α angle
71.51
°
β angle
71.51
°
γ angle
71.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCu3(H6Se)2
Ti
1.00 · 5.6%
Cu
3.00 · 16.7%
H
12.00 · 66.7%
Se
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4397
eV/atom
Formation energy
0.2221
eV/atom
Corrected total energy
-62.2351
eV
Raw total energy
-62.2351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2249
Total magnetisation
2.2673
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

Ti(HSe)2 CuH4 Cu

Computed at

2024-08-07 18:35:22.377249

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: agm006646705).

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 agm006646705
data_agm006646705
_cell_length_a     5.71149
_cell_length_b     5.71149
_cell_length_c     5.71149
_cell_angle_alpha  71.50691
_cell_angle_beta   71.50691
_cell_angle_gamma  71.50691
_cell_volume       162.63884
_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
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  H1 H 0.76812 0.09831 0.76812 1.00000
  H2 H 0.18025 0.54416 0.18025 1.00000
  H3 H 0.54416 0.18025 0.18025 1.00000
  H4 H 0.09831 0.76812 0.76812 1.00000
  H5 H 0.18025 0.18025 0.54416 1.00000
  H6 H 0.76812 0.76812 0.09831 1.00000
  H7 H 0.23188 0.90169 0.23188 1.00000
  H8 H 0.81975 0.45584 0.81975 1.00000
  H9 H 0.45584 0.81975 0.81975 1.00000
  H10 H 0.90169 0.23188 0.23188 1.00000
  H11 H 0.81975 0.81975 0.45584 1.00000
  H12 H 0.23188 0.23188 0.90169 1.00000
  Se1 Se 0.37248 0.37248 0.37248 1.00000
  Se2 Se 0.62752 0.62752 0.62752 1.00000
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