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CeTl2PbSe4

Alexandria ALEX

Alex-ID: agm033378246 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CeTl2PbSe4
Alex-ID
agm033378246
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
498.17
ų
Cell a
8.8962
Å
Cell b
8.8962
Å
Cell c
8.8962
Å
α angle
121.04
°
β angle
118.81
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTl2PbSe4
Ce
2.00 · 12.5%
Tl
4.00 · 25.0%
Pb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.9227
eV/atom
Corrected total energy
-71.4376
eV
Raw total energy
-71.4376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
3.2054
Total magnetisation
0.2970
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeTl2PbSe4

Computed at

2025-01-25 03:49:15

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: agm033378246).

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 agm033378246
data_agm033378246
_cell_length_a     8.89622
_cell_length_b     8.89622
_cell_length_c     8.89622
_cell_angle_alpha  121.04014
_cell_angle_beta   118.81270
_cell_angle_gamma  90.13829
_cell_volume       498.17026
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.78000 0.24487 0.53512 1.00000
  Se2 Se 0.20975 0.24487 0.96488 1.00000
  Se3 Se 0.79025 0.75513 0.03512 1.00000
  Se4 Se 0.22000 0.75513 0.46488 1.00000
  Se5 Se 0.77272 0.26138 0.98866 1.00000
  Se6 Se 0.77272 0.78406 0.51134 1.00000
  Se7 Se 0.22728 0.21594 0.48866 1.00000
  Se8 Se 0.22728 0.73862 0.01134 1.00000
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