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Cs3Ca2TlCl9

Alexandria ALEX

Alex-ID: agm004679751 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs3Ca2TlCl9
Alex-ID
agm004679751
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
507.53
ų
Cell a
7.8171
Å
Cell b
7.8171
Å
Cell c
9.5904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ca2TlCl9
Cs
3.00 · 20.0%
Ca
2.00 · 13.3%
Tl
1.00 · 6.7%
Cl
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-2.2724
eV/atom
Corrected total energy
-54.3109
eV
Raw total energy
-54.3109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.2139
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

CsTlCl3 CsCaCl3

Computed at

2022-07-01 01:57:59.535325

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: agm004679751).

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 agm004679751
data_agm004679751
_cell_length_a     7.81712
_cell_length_b     7.81712
_cell_length_c     9.59042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       507.53000
_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 0.33333 0.66667 0.66033 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.66667 0.33333 0.33967 1.00000
  Ca1 Ca 0.33333 0.66667 0.15938 1.00000
  Ca2 Ca 0.66667 0.33333 0.84062 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.82893 0.17107 0.67021 1.00000
  Cl2 Cl 0.82893 0.65786 0.67021 1.00000
  Cl3 Cl 0.34214 0.17107 0.67021 1.00000
  Cl4 Cl 0.65786 0.82893 0.32979 1.00000
  Cl5 Cl 0.17107 0.34214 0.32979 1.00000
  Cl6 Cl 0.17107 0.82893 0.32979 1.00000
  Cl7 Cl 0.50000 0.00000 0.00000 1.00000
  Cl8 Cl 0.00000 0.50000 0.00000 1.00000
  Cl9 Cl 0.50000 0.50000 0.00000 1.00000
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