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CaCe2(TlS2)3

Alexandria ALEX

Alex-ID: agm044372485 · Space group: C2/m (#12)

Basic Information

Formula
CaCe2(TlS2)3
Alex-ID
agm044372485
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.47
ų
Cell a
7.1926
Å
Cell b
7.1926
Å
Cell c
7.8163
Å
α angle
81.21
°
β angle
98.79
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2(TlS2)3
Ca
1.00 · 8.3%
Ce
2.00 · 16.7%
Tl
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7329
eV/atom
Corrected total energy
-66.5278
eV
Raw total energy
-62.5471
eV

Electronic Structure

Indirect band gap
0.0181
eV
Direct band gap
0.0181
eV
DOS at Fermi level
6.5203
Total magnetisation
1.0327
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CaCe2(TlS2)3

Computed at

2024-11-27 06:37:13.525044

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: agm044372485).

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 agm044372485
data_agm044372485
_cell_length_a     7.19260
_cell_length_b     7.19260
_cell_length_c     7.81632
_cell_angle_alpha  81.20572
_cell_angle_beta   98.79428
_cell_angle_gamma  60.01286
_cell_volume       333.46810
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.33320 0.33320 0.00000 1.00000
  Ce2 Ce 0.66680 0.66680 0.00000 1.00000
  Tl1 Tl 0.16430 0.16430 0.50000 1.00000
  Tl2 Tl 0.83570 0.83570 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  S1 S 0.41019 0.93285 0.20185 1.00000
  S2 S 0.27639 0.72361 0.80170 1.00000
  S3 S 0.58981 0.06715 0.79815 1.00000
  S4 S 0.06715 0.58981 0.20185 1.00000
  S5 S 0.72361 0.27639 0.19830 1.00000
  S6 S 0.93285 0.41019 0.79815 1.00000
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