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Ca2Tl5Cl12

Alexandria ALEX

Alex-ID: agm005658207 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Tl5Cl12
Alex-ID
agm005658207
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
598.13
ų
Cell a
9.3129
Å
Cell b
8.1349
Å
Cell c
9.3164
Å
α angle
115.89
°
β angle
107.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tl5Cl12
Ca
2.00 · 10.5%
Tl
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-1.6827
eV/atom
Corrected total energy
-62.8521
eV
Raw total energy
-62.8521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

TlCl2 CaTlCl3

Computed at

2023-06-23 04:56:30.310815

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: agm005658207).

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 agm005658207
data_agm005658207
_cell_length_a     9.31291
_cell_length_b     8.13487
_cell_length_c     9.31637
_cell_angle_alpha  115.88652
_cell_angle_beta   107.57975
_cell_angle_gamma  90.00000
_cell_volume       598.12916
_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
  Ca1 Ca 1.00000 0.74850 0.00000 1.00000
  Ca2 Ca 0.00000 0.25150 1.00000 1.00000
  Tl1 Tl 0.62459 0.29174 0.58349 1.00000
  Tl2 Tl 0.15303 0.31423 0.62847 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.84697 0.68577 0.37153 1.00000
  Tl5 Tl 0.37541 0.70826 0.41651 1.00000
  Cl1 Cl 0.20085 0.00592 0.01185 1.00000
  Cl2 Cl 0.90568 0.09300 0.65378 1.00000
  Cl3 Cl 0.90568 0.56077 0.65378 1.00000
  Cl4 Cl 0.42715 0.10350 0.76358 1.00000
  Cl5 Cl 0.42715 0.66008 0.76358 1.00000
  Cl6 Cl 0.79835 0.49583 0.99167 1.00000
  Cl7 Cl 0.20165 0.50417 0.00833 1.00000
  Cl8 Cl 0.57285 0.89650 0.23642 1.00000
  Cl9 Cl 0.57285 0.33992 0.23642 1.00000
  Cl10 Cl 0.09432 0.90700 0.34622 1.00000
  Cl11 Cl 0.09432 0.43923 0.34622 1.00000
  Cl12 Cl 0.79915 0.99408 0.98815 1.00000
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