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CsTl2SF

Alexandria ALEX

Alex-ID: agm004999727 · Space group: P2_1/m (#11)

Basic Information

Formula
CsTl2SF
Alex-ID
agm004999727
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
343.10
ų
Cell a
4.2604
Å
Cell b
9.5626
Å
Cell c
8.6239
Å
α angle
102.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2SF
Cs
2.00 · 20.0%
Tl
4.00 · 40.0%
S
2.00 · 20.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.4460
eV/atom
Corrected total energy
-36.7335
eV
Raw total energy
-35.4066
eV

Electronic Structure

Indirect band gap
1.5606
eV
Direct band gap
1.5617
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1707_spg11

Decomposition

Tl2S CsF

Computed at

2022-07-04 07:33:31.642367

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: agm004999727).

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 agm004999727
data_agm004999727
_cell_length_a     4.26037
_cell_length_b     9.56263
_cell_length_c     8.62388
_cell_angle_alpha  102.43143
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.10267
_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 0.75000 0.30918 0.03709 1.00000
  Cs2 Cs 0.25000 0.69082 0.96291 1.00000
  Tl1 Tl 0.25000 0.65488 0.43007 1.00000
  Tl2 Tl 0.25000 0.04770 0.32272 1.00000
  Tl3 Tl 0.75000 0.95230 0.67728 1.00000
  Tl4 Tl 0.75000 0.34512 0.56993 1.00000
  S1 S 0.75000 0.83935 0.33126 1.00000
  S2 S 0.25000 0.16065 0.66874 1.00000
  F1 F 0.75000 0.50688 0.82561 1.00000
  F2 F 0.25000 0.49312 0.17439 1.00000
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