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ThTl(AgSe2)2

Alexandria ALEX

Alex-ID: agm004787754 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
ThTl(AgSe2)2
Alex-ID
agm004787754
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
214.69
ų
Cell a
7.1809
Å
Cell b
6.5446
Å
Cell c
6.5446
Å
α angle
70.22
°
β angle
56.73
°
γ angle
56.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTl(AgSe2)2
Th
1.00 · 12.5%
Tl
1.00 · 12.5%
Ag
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.6073
eV/atom
Corrected total energy
-34.3121
eV
Raw total energy
-34.3121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

ThTlAgSe3 Ag2Se AgSe2

Computed at

2022-07-20 11:26:39.690873

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: agm004787754).

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 agm004787754
data_agm004787754
_cell_length_a     7.18093
_cell_length_b     6.54463
_cell_length_c     6.54463
_cell_angle_alpha  70.22083
_cell_angle_beta   56.72813
_cell_angle_gamma  56.72813
_cell_volume       214.69379
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.18526 0.31474 0.31474 1.00000
  Ag2 Ag 0.81474 0.68526 0.68526 1.00000
  Se1 Se 0.45880 0.07653 0.53889 1.00000
  Se2 Se 0.07422 0.92347 0.46111 1.00000
  Se3 Se 0.92578 0.53889 0.07653 1.00000
  Se4 Se 0.54120 0.46111 0.92347 1.00000
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