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Cs3(TlAg2)2

Alexandria ALEX

Alex-ID: agm005668808 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(TlAg2)2
Alex-ID
agm005668808
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.56
ų
Cell a
5.1458
Å
Cell b
7.3026
Å
Cell c
10.1864
Å
α angle
109.13
°
β angle
90.00
°
γ angle
110.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(TlAg2)2
Cs
3.00 · 33.3%
Tl
2.00 · 22.2%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
0.0117
eV/atom
Corrected total energy
-18.6015
eV
Raw total energy
-18.6015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_43_spg12

Decomposition

Cs CsTl Ag

Computed at

2023-06-26 16:27:21.173447

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: agm005668808).

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 agm005668808
data_agm005668808
_cell_length_a     5.14577
_cell_length_b     7.30255
_cell_length_c     10.18642
_cell_angle_alpha  109.12664
_cell_angle_beta   90.00000
_cell_angle_gamma  110.62971
_cell_volume       335.56026
_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 0.37734 0.75468 0.62885 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.62266 0.24532 0.37115 1.00000
  Tl1 Tl 0.30714 0.61429 0.23088 1.00000
  Tl2 Tl 0.69286 0.38571 0.76912 1.00000
  Ag1 Ag 0.75993 0.51985 0.07750 1.00000
  Ag2 Ag 0.08240 0.16480 0.63522 1.00000
  Ag3 Ag 0.91760 0.83520 0.36478 1.00000
  Ag4 Ag 0.24007 0.48015 0.92250 1.00000
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