Navigation

HEAS Data Platform · Materials Science Database

CeSm(TlSe2)2

Alexandria ALEX

Alex-ID: agm033216146 · Space group: Imma (#74)

Basic Information

Formula
CeSm(TlSe2)2
Alex-ID
agm033216146
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
496.61
ų
Cell a
8.8890
Å
Cell b
8.8890
Å
Cell c
8.8890
Å
α angle
120.59
°
β angle
119.40
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm(TlSe2)2
Ce
2.00 · 12.5%
Sm
2.00 · 12.5%
Tl
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.3248
eV/atom
Corrected total energy
-79.9015
eV
Raw total energy
-79.9015
eV

Electronic Structure

Indirect band gap
0.0852
eV
Direct band gap
0.0889
eV
DOS at Fermi level
12.7801
Total magnetisation
2.0179
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ce3SmTl3Se8 SmTlSe2 Tl

Computed at

2024-11-01 05:59:00.584287

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: agm033216146).

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 agm033216146
data_agm033216146
_cell_length_a     8.88902
_cell_length_b     8.88902
_cell_length_c     8.88902
_cell_angle_alpha  120.58931
_cell_angle_beta   119.40159
_cell_angle_gamma  90.01096
_cell_volume       496.61365
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.26649 0.23823 0.02826 1.00000
  Se2 Se 0.70997 0.23823 0.47174 1.00000
  Se3 Se 0.29003 0.76177 0.52826 1.00000
  Se4 Se 0.73351 0.76177 0.97174 1.00000
  Se5 Se 0.26467 0.23974 0.47507 1.00000
  Se6 Se 0.26467 0.78959 0.02493 1.00000
  Se7 Se 0.73533 0.21041 0.97507 1.00000
  Se8 Se 0.73533 0.76026 0.52493 1.00000
Get direct link