Navigation

HEAS Data Platform · Materials Science Database

CeTl2AsSe4

Alexandria ALEX

Alex-ID: agm004869752 · Space group: Imma (#74)

Basic Information

Formula
CeTl2AsSe4
Alex-ID
agm004869752
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
462.39
ų
Cell a
8.6762
Å
Cell b
8.6786
Å
Cell c
8.7699
Å
α angle
120.37
°
β angle
120.35
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTl2AsSe4
Ce
2.00 · 12.5%
Tl
4.00 · 25.0%
As
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.7181
eV/atom
Corrected total energy
-70.0457
eV
Raw total energy
-70.0457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
10.6253
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

TlAsSe2 CeTl2Se3 Ce2Se5 As

Computed at

2023-02-05 23:04:00.713327

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: agm004869752).

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 agm004869752
data_agm004869752
_cell_length_a     8.67624
_cell_length_b     8.67856
_cell_length_c     8.76988
_cell_angle_alpha  120.36832
_cell_angle_beta   120.34560
_cell_angle_gamma  89.87181
_cell_volume       462.38904
_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
  Ce1 Ce 0.00000 0.50001 0.00000 1.00000
  Ce2 Ce 1.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 1.00000 0.00000 1.00000
  Tl2 Tl 0.50000 1.00000 0.49999 1.00000
  Tl3 Tl 1.00000 1.00000 0.49999 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 1.00000 1.00000 0.99999 1.00000
  Se1 Se 0.20550 0.74891 0.97717 1.00000
  Se2 Se 0.75110 0.29449 0.52273 1.00000
  Se3 Se 0.24890 0.70551 0.47727 1.00000
  Se4 Se 0.79451 0.25109 0.02283 1.00000
  Se5 Se 0.75979 0.74028 0.95872 1.00000
  Se6 Se 0.75972 0.74025 0.54131 1.00000
  Se7 Se 0.24028 0.25976 0.45870 1.00000
  Se8 Se 0.24020 0.25972 0.04128 1.00000
Get direct link