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PaTl2(CrSe3)2

Alexandria ALEX

Alex-ID: agm034205777 · Space group: C2/m (#12)

Basic Information

Formula
PaTl2(CrSe3)2
Alex-ID
agm034205777
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.11
ų
Cell a
6.6236
Å
Cell b
6.6236
Å
Cell c
8.2408
Å
α angle
82.69
°
β angle
97.31
°
γ angle
59.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl2(CrSe3)2
Pa
1.00 · 9.1%
Tl
2.00 · 18.2%
Cr
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.7616
eV/atom
Corrected total energy
-62.7989
eV
Raw total energy
-62.7989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
4.5961
Total magnetisation
7.0175
μB

Additional Information

Prototype ID

AB2C2D6_260_spg166

Decomposition

Pa2TlSe5 TlCr5Se8 PaTl3Se4 Cr

Computed at

2025-02-23 05:34:26

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: agm034205777).

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 agm034205777
data_agm034205777
_cell_length_a     6.62357
_cell_length_b     6.62357
_cell_length_c     8.24081
_cell_angle_alpha  82.69175
_cell_angle_beta   97.30825
_cell_angle_gamma  59.79557
_cell_volume       302.10861
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.84109 0.84109 0.00000 1.00000
  Tl2 Tl 0.15891 0.15891 0.00000 1.00000
  Cr1 Cr 0.33284 0.33284 0.50000 1.00000
  Cr2 Cr 0.66716 0.66716 0.50000 1.00000
  Se1 Se 0.29981 0.70019 0.31245 1.00000
  Se2 Se 0.58488 0.05766 0.31089 1.00000
  Se3 Se 0.70019 0.29981 0.68755 1.00000
  Se4 Se 0.94234 0.41512 0.31089 1.00000
  Se5 Se 0.41512 0.94234 0.68911 1.00000
  Se6 Se 0.05766 0.58488 0.68911 1.00000
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