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CaPa2(TlSe3)2

Alexandria ALEX

Alex-ID: agm030188964 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CaPa2(TlSe3)2
Alex-ID
agm030188964
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.26
ų
Cell a
7.3001
Å
Cell b
7.3001
Å
Cell c
8.1545
Å
α angle
81.84
°
β angle
98.16
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPa2(TlSe3)2
Ca
1.00 · 9.1%
Pa
2.00 · 18.2%
Tl
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-1.2392
eV/atom
Corrected total energy
-60.3063
eV
Raw total energy
-60.3063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.4413
Total magnetisation
2.0107
μB

Additional Information

Prototype ID

AB2C2D6_1534_spg2

Decomposition

Ca2Pa(TlSe2)3 PaSe2 Tl

Computed at

2025-03-10 16:32:54

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: agm030188964).

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 agm030188964
data_agm030188964
_cell_length_a     7.30006
_cell_length_b     7.30006
_cell_length_c     8.15450
_cell_angle_alpha  81.84245
_cell_angle_beta   98.15755
_cell_angle_gamma  59.85326
_cell_volume       360.26264
_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
  Pa1 Pa 0.33442 0.33442 0.00000 1.00000
  Pa2 Pa 0.66558 0.66558 0.00000 1.00000
  Tl1 Tl 0.83740 0.83740 0.50000 1.00000
  Tl2 Tl 0.16260 0.16260 0.50000 1.00000
  Se1 Se 0.28078 0.71922 0.79723 1.00000
  Se2 Se 0.58701 0.06302 0.79631 1.00000
  Se3 Se 0.71922 0.28078 0.20277 1.00000
  Se4 Se 0.93698 0.41299 0.79631 1.00000
  Se5 Se 0.41299 0.93698 0.20369 1.00000
  Se6 Se 0.06302 0.58701 0.20369 1.00000
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