Navigation

HEAS Data Platform · Materials Science Database

Ce5(TlSi)2

Alexandria ALEX

Alex-ID: agm003315554 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Ce5(TlSi)2
Alex-ID
agm003315554
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
487.87
ų
Cell a
7.7650
Å
Cell b
7.6627
Å
Cell c
9.0504
Å
α angle
115.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(TlSi)2
Ce
10.00 · 55.6%
Tl
4.00 · 22.2%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.4057
eV/atom
Corrected total energy
-97.7980
eV
Raw total energy
-97.7980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
48.4389
Total magnetisation
9.2257
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ce5Si3 CeTl CeSi

Computed at

2022-01-22 02:55:49.738371

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: agm003315554).

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 agm003315554
data_agm003315554
_cell_length_a     7.76505
_cell_length_b     7.66268
_cell_length_c     9.05039
_cell_angle_alpha  115.04525
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.87422
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.81785 0.81559 0.24317 1.00000
  Ce4 Ce 0.18215 0.42758 0.24317 1.00000
  Ce5 Ce 0.31785 0.92758 0.24317 1.00000
  Ce6 Ce 0.68215 0.31559 0.24317 1.00000
  Ce7 Ce 0.18215 0.18441 0.75683 1.00000
  Ce8 Ce 0.81785 0.57242 0.75683 1.00000
  Ce9 Ce 0.68215 0.07242 0.75683 1.00000
  Ce10 Ce 0.31785 0.68441 0.75683 1.00000
  Tl1 Tl 0.00000 0.22669 0.45337 1.00000
  Tl2 Tl 0.50000 0.72669 0.45337 1.00000
  Tl3 Tl 0.00000 0.77331 0.54663 1.00000
  Tl4 Tl 0.50000 0.27331 0.54663 1.00000
  Si1 Si 0.61378 0.89075 0.00000 1.00000
  Si2 Si 0.38622 0.10925 1.00000 1.00000
  Si3 Si 0.11378 0.60925 1.00000 1.00000
  Si4 Si 0.88622 0.39075 0.00000 1.00000
Get direct link