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YAl(TlSe2)2

Alexandria ALEX

Alex-ID: agm004869062 · Space group: Imma (#74)

Basic Information

Formula
YAl(TlSe2)2
Alex-ID
agm004869062
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
432.39
ų
Cell a
8.4961
Å
Cell b
8.4961
Å
Cell c
8.6704
Å
α angle
120.68
°
β angle
120.68
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl(TlSe2)2
Y
2.00 · 12.5%
Al
2.00 · 12.5%
Tl
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
-0.9087
eV/atom
Corrected total energy
-72.3470
eV
Raw total energy
-72.3470
eV

Electronic Structure

Indirect band gap
0.0486
eV
Direct band gap
0.0733
eV
DOS at Fermi level
1.3578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

YTlSe2 AlTlSe2

Computed at

2023-01-21 15:23:31.571857

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: agm004869062).

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 agm004869062
data_agm004869062
_cell_length_a     8.49611
_cell_length_b     8.49611
_cell_length_c     8.67042
_cell_angle_alpha  120.67849
_cell_angle_beta   120.67848
_cell_angle_gamma  90.22521
_cell_volume       432.38561
_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
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 1.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 1.00000 1.00000 1.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 1.00000 0.50000 1.00000
  Tl3 Tl 1.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.20135 0.75496 0.97813 1.00000
  Se2 Se 0.74504 0.29865 0.52187 1.00000
  Se3 Se 0.25496 0.70135 0.47813 1.00000
  Se4 Se 0.79865 0.24504 0.02187 1.00000
  Se5 Se 0.75958 0.74084 0.95168 1.00000
  Se6 Se 0.75916 0.74042 0.54832 1.00000
  Se7 Se 0.24084 0.25958 0.45168 1.00000
  Se8 Se 0.24042 0.25916 0.04832 1.00000
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