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Cs(Ba2Tl)4

Alexandria ALEX

Alex-ID: agm097905079 · Space group: Cm (#8)

Basic Information

Formula
Cs(Ba2Tl)4
Alex-ID
agm097905079
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
634.79
ų
Cell a
6.1449
Å
Cell b
12.4493
Å
Cell c
11.6219
Å
α angle
49.58
°
β angle
74.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Ba2Tl)4
Cs
1.00 · 7.7%
Ba
8.00 · 61.5%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-0.1996
eV/atom
Corrected total energy
-28.2979
eV
Raw total energy
-28.2979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1838_spg1

Decomposition

Ba2Tl Cs

Computed at

2025-06-13 13:22:16

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: agm097905079).

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 agm097905079
data_agm097905079
_cell_length_a     6.14492
_cell_length_b     12.44933
_cell_length_c     11.62187
_cell_angle_alpha  49.58278
_cell_angle_beta   74.67587
_cell_angle_gamma  90.00218
_cell_volume       634.79350
_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 0.55150 0.07238 0.89666 1.00000
  Ba1 Ba 0.40828 0.23514 0.18393 1.00000
  Ba2 Ba 0.33291 0.62463 0.33446 1.00000
  Ba3 Ba 0.19393 0.79306 0.61196 1.00000
  Ba4 Ba 0.17726 0.10776 0.64515 1.00000
  Ba5 Ba 0.89814 0.98150 0.20359 1.00000
  Ba6 Ba 0.86157 0.40805 0.27733 1.00000
  Ba7 Ba 0.66360 0.51646 0.67220 1.00000
  Ba8 Ba 0.54422 0.71154 0.91201 1.00000
  Tl1 Tl 0.96699 0.77928 0.06712 1.00000
  Tl2 Tl 0.02341 0.41661 0.95369 1.00000
  Tl3 Tl 0.12082 0.32410 0.75764 1.00000
  Tl4 Tl 0.75736 0.02948 0.48428 1.00000
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