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Ce2Pr(TlSe2)3

Alexandria ALEX

Alex-ID: agm040336397 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr(TlSe2)3
Alex-ID
agm040336397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.55
ų
Cell a
10.1922
Å
Cell b
10.1922
Å
Cell c
9.2173
Å
α angle
72.60
°
β angle
72.60
°
γ angle
24.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr(TlSe2)3
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.3336
eV/atom
Corrected total energy
-60.6978
eV
Raw total energy
-60.6978
eV

Electronic Structure

Indirect band gap
0.0006
eV
Direct band gap
0.0171
eV
DOS at Fermi level
13.3514
Total magnetisation
2.0042
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeTlSe2 PrTlSe2

Computed at

2024-11-08 23:08:06.660754

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: agm040336397).

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 agm040336397
data_agm040336397
_cell_length_a     10.19215
_cell_length_b     10.19215
_cell_length_c     9.21731
_cell_angle_alpha  72.60055
_cell_angle_beta   72.60055
_cell_angle_gamma  24.67580
_cell_volume       380.54976
_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 0.83329 0.83329 0.33302 1.00000
  Ce2 Ce 0.16671 0.16671 0.66698 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.83359 0.83359 0.83252 1.00000
  Tl3 Tl 0.16641 0.16641 0.16748 1.00000
  Se1 Se 0.34149 0.34149 0.10631 1.00000
  Se2 Se 0.67578 0.67578 0.44008 1.00000
  Se3 Se 0.65851 0.65851 0.89369 1.00000
  Se4 Se 0.00937 0.00937 0.76999 1.00000
  Se5 Se 0.99063 0.99063 0.23001 1.00000
  Se6 Se 0.32422 0.32422 0.55992 1.00000
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