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Tl3H2Se7

Alexandria ALEX

Alex-ID: agm101479280 · Space group: P1 (#1)

Basic Information

Formula
Tl3H2Se7
Alex-ID
agm101479280
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
323.46
ų
Cell a
6.0485
Å
Cell b
6.3647
Å
Cell c
10.4223
Å
α angle
83.16
°
β angle
106.12
°
γ angle
122.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3H2Se7
Tl
3.00 · 25.0%
H
2.00 · 16.7%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.1011
eV/atom
Corrected total energy
-39.2252
eV
Raw total energy
-39.2252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_831_spg1

Decomposition

Tl2Se5 TlH3Se Se

Computed at

2025-05-16 10:55:37

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: agm101479280).

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 agm101479280
data_agm101479280
_cell_length_a     6.04848
_cell_length_b     6.36469
_cell_length_c     10.42229
_cell_angle_alpha  83.16424
_cell_angle_beta   106.12277
_cell_angle_gamma  122.87551
_cell_volume       323.46481
_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 0.96269 0.04708 0.01070 1.00000
  Tl2 Tl 0.29869 0.09654 0.41953 1.00000
  Tl3 Tl 0.67727 0.75551 0.54600 1.00000
  H1 H 0.64596 0.40850 0.03170 1.00000
  H2 H 0.36244 0.74272 0.97255 1.00000
  Se1 Se 0.00086 0.47556 0.46063 1.00000
  Se2 Se 0.59881 0.55723 0.23182 1.00000
  Se3 Se 0.74222 0.13581 0.29926 1.00000
  Se4 Se 0.27631 0.66773 0.10594 1.00000
  Se5 Se 0.30023 0.38407 0.75565 1.00000
  Se6 Se 0.71853 0.42375 0.90168 1.00000
  Se7 Se 0.41601 0.80551 0.76454 1.00000
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