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Ce2Sm(TlSe3)2

Alexandria ALEX

Alex-ID: agm033016810 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm(TlSe3)2
Alex-ID
agm033016810
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.82
ų
Cell a
7.4097
Å
Cell b
7.4097
Å
Cell c
8.1081
Å
α angle
81.36
°
β angle
81.36
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm(TlSe3)2
Ce
2.00 · 18.2%
Sm
1.00 · 9.1%
Tl
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.4377
eV/atom
Corrected total energy
-58.0825
eV
Raw total energy
-58.0825
eV

Electronic Structure

Indirect band gap
0.0190
eV
Direct band gap
0.0218
eV
DOS at Fermi level
6.2295
Total magnetisation
1.0261
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ce3SmTl3Se8 SmTlSe2 CeSe2

Computed at

2024-11-13 15:33:56.050105

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: agm033016810).

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 agm033016810
data_agm033016810
_cell_length_a     7.40971
_cell_length_b     7.40971
_cell_length_c     8.10810
_cell_angle_alpha  81.35555
_cell_angle_beta   81.35555
_cell_angle_gamma  119.97073
_cell_volume       367.81809
_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 0.66584 0.33416 0.50000 1.00000
  Ce2 Ce 0.33416 0.66584 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.16633 0.83367 0.00000 1.00000
  Tl2 Tl 0.83367 0.16633 0.00000 1.00000
  Se1 Se 0.73424 0.73424 0.29538 1.00000
  Se2 Se 0.40281 0.06481 0.29644 1.00000
  Se3 Se 0.26576 0.26576 0.70462 1.00000
  Se4 Se 0.06481 0.40281 0.29644 1.00000
  Se5 Se 0.59719 0.93519 0.70356 1.00000
  Se6 Se 0.93519 0.59719 0.70356 1.00000
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