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Ce2Tm(TlTe2)3

Alexandria ALEX

Alex-ID: agm034161014 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Tm(TlTe2)3
Alex-ID
agm034161014
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
436.45
ų
Cell a
10.7171
Å
Cell b
10.7171
Å
Cell c
9.7253
Å
α angle
71.64
°
β angle
108.36
°
γ angle
155.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tm(TlTe2)3
Ce
2.00 · 16.7%
Tm
1.00 · 8.3%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.0074
eV/atom
Corrected total energy
-54.3770
eV
Raw total energy
-54.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
15.5211
Total magnetisation
2.0018
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeTlTe2 TmTlTe2

Computed at

2024-12-20 17:14:09

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: agm034161014).

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 agm034161014
data_agm034161014
_cell_length_a     10.71711
_cell_length_b     10.71711
_cell_length_c     9.72530
_cell_angle_alpha  71.64220
_cell_angle_beta   108.35780
_cell_angle_gamma  155.62257
_cell_volume       436.45347
_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 0.83540 0.16460 0.16826 1.00000
  Ce2 Ce 0.16460 0.83540 0.83174 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.83253 0.16747 0.66450 1.00000
  Tl3 Tl 0.16747 0.83253 0.33550 1.00000
  Te1 Te 0.34522 0.65478 0.40433 1.00000
  Te2 Te 0.67391 0.32609 0.06852 1.00000
  Te3 Te 0.65478 0.34522 0.59567 1.00000
  Te4 Te 0.00382 0.99618 0.72093 1.00000
  Te5 Te 0.99618 0.00382 0.27907 1.00000
  Te6 Te 0.32609 0.67391 0.93148 1.00000
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