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Ce6TlTe5

Alexandria ALEX

Alex-ID: agm003676940 · Space group: C2/m (#12)

Basic Information

Formula
Ce6TlTe5
Alex-ID
agm003676940
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.96
ų
Cell a
7.7489
Å
Cell b
7.8244
Å
Cell c
7.8242
Å
α angle
60.00
°
β angle
80.33
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6TlTe5
Ce
6.00 · 50.0%
Tl
1.00 · 8.3%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.1581
eV/atom
Corrected total energy
-67.5755
eV
Raw total energy
-67.5755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
42.5885
Total magnetisation
6.7117
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

CeTl CeTe

Computed at

2022-04-10 05:18:57.764089

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: agm003676940).

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 agm003676940
data_agm003676940
_cell_length_a     7.74891
_cell_length_b     7.82441
_cell_length_c     7.82422
_cell_angle_alpha  59.99920
_cell_angle_beta   80.33165
_cell_angle_gamma  70.37384
_cell_volume       386.96133
_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 0.75051 0.08324 0.33311 1.00000
  Ce2 Ce 0.24949 0.58364 0.33311 1.00000
  Ce3 Ce 0.25076 0.24958 1.00000 1.00000
  Ce4 Ce 0.74924 0.75042 0.00000 1.00000
  Ce5 Ce 0.75051 0.41636 0.66689 1.00000
  Ce6 Ce 0.24949 0.91676 0.66689 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.16756 0.66488 1.00000
  Te2 Te 1.00000 0.33369 0.33262 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.66631 0.66738 1.00000
  Te5 Te 0.50000 0.83244 0.33512 1.00000
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