Navigation

HEAS Data Platform · Materials Science Database

Ce6TlSb

Alexandria ALEX

Alex-ID: agm003768151 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ce6TlSb
Alex-ID
agm003768151
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.90
ų
Cell a
8.4056
Å
Cell b
8.4129
Å
Cell c
6.2331
Å
α angle
45.23
°
β angle
45.22
°
γ angle
54.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6TlSb
Ce
6.00 · 75.0%
Tl
1.00 · 12.5%
Sb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.2542
eV/atom
Corrected total energy
-44.1256
eV
Raw total energy
-44.1256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
23.4286
Total magnetisation
3.3814
μB

Additional Information

Prototype ID

ABC6_178_spg148

Decomposition

Ce3Sb Ce2Tl Ce

Computed at

2022-04-20 07:28:21.737362

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: agm003768151).

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 agm003768151
data_agm003768151
_cell_length_a     8.40556
_cell_length_b     8.41295
_cell_length_c     6.23315
_cell_angle_alpha  45.23239
_cell_angle_beta   45.22312
_cell_angle_gamma  54.41914
_cell_volume       218.89739
_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 0.95448 0.54183 0.75564 1.00000
  Ce2 Ce 0.78450 0.95024 0.75358 1.00000
  Ce3 Ce 0.45108 0.29000 0.24385 1.00000
  Ce4 Ce 0.21550 0.04976 0.24642 1.00000
  Ce5 Ce 0.04552 0.45817 0.24436 1.00000
  Ce6 Ce 0.54892 0.71000 0.75615 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
Get direct link