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Tl5(H2Se)2

Alexandria ALEX

Alex-ID: agm005681330 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(H2Se)2
Alex-ID
agm005681330
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.61
ų
Cell a
4.4905
Å
Cell b
7.0381
Å
Cell c
16.0064
Å
α angle
35.23
°
β angle
90.22
°
γ angle
71.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(H2Se)2
Tl
5.00 · 45.5%
H
4.00 · 36.4%
Se
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3080
eV/atom
Formation energy
0.0738
eV/atom
Corrected total energy
-30.9595
eV
Raw total energy
-30.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_852_spg12

Decomposition

Tl2H2Se Tl

Computed at

2023-06-21 16:13:13.008500

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: agm005681330).

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 agm005681330
data_agm005681330
_cell_length_a     4.49049
_cell_length_b     7.03812
_cell_length_c     16.00640
_cell_angle_alpha  35.22624
_cell_angle_beta   90.21646
_cell_angle_gamma  71.67446
_cell_volume       243.60631
_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
  Tl1 Tl 0.04476 0.91066 0.84428 1.00000
  Tl2 Tl 0.95524 0.08934 0.15572 1.00000
  Tl3 Tl 0.51513 0.96387 0.63448 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.48486 0.03613 0.36552 1.00000
  H1 H 0.83645 0.33046 0.17376 1.00000
  H2 H 0.11954 0.76530 0.00878 1.00000
  H3 H 0.16355 0.66954 0.82624 1.00000
  H4 H 0.88046 0.23470 0.99122 1.00000
  Se1 Se 0.70640 0.58440 0.34451 1.00000
  Se2 Se 0.29360 0.41560 0.65549 1.00000
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