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Ce3TlSe4

Alexandria ALEX

Alex-ID: agm006014241 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Ce3TlSe4
Alex-ID
agm006014241
Elements
3
Sites
8
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
222.50
ų
Cell a
6.0595
Å
Cell b
6.0595
Å
Cell c
6.0595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3TlSe4
Tl
1.00 · 12.5%
Se
4.00 · 50.0%
Ce
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
-1.4674
eV/atom
Corrected total energy
-45.8697
eV
Raw total energy
-45.8697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7044
Total magnetisation
3.1926
μB

Additional Information

Prototype ID

AB3C4_33_spg221

Decomposition

Ce3Se4 Tl

Computed at

2023-10-05 10:58:19.681447

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: agm006014241).

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 agm006014241
data_agm006014241
_cell_length_a     6.05955
_cell_length_b     6.05955
_cell_length_c     6.05955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.49513
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
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