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CsTl2OF

Alexandria ALEX

Alex-ID: agm005014397 · Space group: P2_1/m (#11)

Basic Information

Formula
CsTl2OF
Alex-ID
agm005014397
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
329.74
ų
Cell a
4.2237
Å
Cell b
8.1966
Å
Cell c
10.2385
Å
α angle
111.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2OF
Cs
2.00 · 20.0%
Tl
4.00 · 40.0%
O
2.00 · 20.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-1.5328
eV/atom
Corrected total energy
-39.2635
eV
Raw total energy
-37.8589
eV

Electronic Structure

Indirect band gap
1.2056
eV
Direct band gap
1.2895
eV
DOS at Fermi level
-0.0123
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1947_spg11

Decomposition

Tl2O CsF

Computed at

2022-07-04 23:30:13.003608

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: agm005014397).

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 agm005014397
data_agm005014397
_cell_length_a     4.22370
_cell_length_b     8.19662
_cell_length_c     10.23853
_cell_angle_alpha  111.52366
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.74071
_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 0.49287 0.30585 1.00000
  Cs2 Cs 0.25000 0.50713 0.69415 1.00000
  Tl1 Tl 0.75000 0.13195 0.93787 1.00000
  Tl2 Tl 0.25000 0.86805 0.06213 1.00000
  Tl3 Tl 0.25000 0.97676 0.64621 1.00000
  Tl4 Tl 0.75000 0.02324 0.35379 1.00000
  O1 O 0.25000 0.92592 0.85531 1.00000
  O2 O 0.75000 0.07408 0.14469 1.00000
  F1 F 0.75000 0.32945 0.50852 1.00000
  F2 F 0.25000 0.67055 0.49148 1.00000
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