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CsTlSnPSe

Alexandria ALEX

Alex-ID: agm002124669 · Space group: P1 (#1)

Basic Information

Formula
CsTlSnPSe
Alex-ID
agm002124669
Elements
5
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.72
ų
Cell a
5.5875
Å
Cell b
5.1676
Å
Cell c
7.6215
Å
α angle
69.64
°
β angle
87.20
°
γ angle
70.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlSnPSe
Cs
1.00 · 20.0%
Tl
1.00 · 20.0%
Sn
1.00 · 20.0%
P
1.00 · 20.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2698
eV/atom
Formation energy
-0.2294
eV/atom
Corrected total energy
-17.2731
eV
Raw total energy
-17.2731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1640_spg1

Decomposition

Cs3P7 Sn4P3 Cs4SnSe4 Tl2Se Tl

Computed at

2021-11-13 01:11:51.619524

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: agm002124669).

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 agm002124669
data_agm002124669
_cell_length_a     5.58752
_cell_length_b     5.16758
_cell_length_c     7.62154
_cell_angle_alpha  69.64386
_cell_angle_beta   87.20042
_cell_angle_gamma  70.34279
_cell_volume       193.71649
_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
  Cs1 Cs 0.70261 0.05904 0.03068 1.00000
  Tl1 Tl 0.42895 0.58589 0.44744 1.00000
  Sn1 Sn 0.00094 0.17589 0.44046 1.00000
  P1 P 0.14918 0.27634 0.71930 1.00000
  Se1 Se 0.82154 0.72601 0.65874 1.00000
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