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CaCe3(TlSe2)4

Alexandria ALEX

Alex-ID: agm043607004 · Space group: R-3m (#166)

Basic Information

Formula
CaCe3(TlSe2)4
Alex-ID
agm043607004
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
497.42
ų
Cell a
9.1692
Å
Cell b
9.1692
Å
Cell c
9.1692
Å
α angle
56.22
°
β angle
56.22
°
γ angle
56.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe3(TlSe2)4
Ca
1.00 · 6.3%
Ce
3.00 · 18.8%
Tl
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3239
eV/atom
Corrected total energy
-78.3758
eV
Raw total energy
-78.3758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7686
Total magnetisation
2.0117
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CaCe3(TlSe2)4

Computed at

2024-10-16 03:31:30.843782

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: agm043607004).

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 agm043607004
data_agm043607004
_cell_length_a     9.16921
_cell_length_b     9.16921
_cell_length_c     9.16921
_cell_angle_alpha  56.22011
_cell_angle_beta   56.22011
_cell_angle_gamma  56.22011
_cell_volume       497.41899
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  Tl4 Tl 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.77056 0.26138 0.26138 1.00000
  Se2 Se 0.26138 0.77056 0.26138 1.00000
  Se3 Se 0.23630 0.23630 0.23630 1.00000
  Se4 Se 0.26138 0.26138 0.77056 1.00000
  Se5 Se 0.73862 0.73862 0.22944 1.00000
  Se6 Se 0.76370 0.76370 0.76370 1.00000
  Se7 Se 0.73862 0.22944 0.73862 1.00000
  Se8 Se 0.22944 0.73862 0.73862 1.00000
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