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CePr(TlSe2)2

Alexandria ALEX

Alex-ID: agm004824005 · Space group: P2/m (#10)

Basic Information

Formula
CePr(TlSe2)2
Alex-ID
agm004824005
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
254.29
ų
Cell a
4.3594
Å
Cell b
7.5427
Å
Cell c
8.1318
Å
α angle
108.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr(TlSe2)2
Ce
1.00 · 12.5%
Pr
1.00 · 12.5%
Tl
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.3426
eV/atom
Corrected total energy
-40.1537
eV
Raw total energy
-40.1537
eV

Electronic Structure

Indirect band gap
0.0124
eV
Direct band gap
0.0508
eV
DOS at Fermi level
6.1105
Total magnetisation
1.0037
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeTlSe2 PrTlSe2

Computed at

2022-07-20 12:28:30.506459

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: agm004824005).

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 agm004824005
data_agm004824005
_cell_length_a     4.35936
_cell_length_b     7.54273
_cell_length_c     8.13183
_cell_angle_alpha  108.00594
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.29116
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.23879 0.21133 1.00000
  Se2 Se 0.50000 0.76121 0.78867 1.00000
  Se3 Se 0.00000 0.26528 0.79003 1.00000
  Se4 Se 0.00000 0.73472 0.20997 1.00000
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