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TlCoPbCl6

Alexandria ALEX

Alex-ID: agm005100015 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
TlCoPbCl6
Alex-ID
agm005100015
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
279.31
ų
Cell a
6.9289
Å
Cell b
6.9291
Å
Cell c
6.7173
Å
α angle
89.99
°
β angle
90.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCoPbCl6
Tl
1.00 · 11.1%
Co
1.00 · 11.1%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-1.1928
eV/atom
Corrected total energy
-31.4569
eV
Raw total energy
-31.4569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.3286
Total magnetisation
3.9235
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Tl4Pb2Cl9 Tl2CoCl4 CoCl3 PbCl2

Computed at

2022-08-12 11:33:21.845664

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: agm005100015).

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 agm005100015
data_agm005100015
_cell_length_a     6.92889
_cell_length_b     6.92912
_cell_length_c     6.71731
_cell_angle_alpha  89.98853
_cell_angle_beta   90.00939
_cell_angle_gamma  60.00329
_cell_volume       279.30692
_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
  Tl1 Tl 0.99998 0.00001 0.99996 1.00000
  Co1 Co 0.33328 0.33336 0.49986 1.00000
  Pb1 Pb 0.66663 0.66664 0.50004 1.00000
  Cl1 Cl 0.04834 0.34214 0.29011 1.00000
  Cl2 Cl 0.34207 0.04840 0.70991 1.00000
  Cl3 Cl 0.60949 0.34216 0.70989 1.00000
  Cl4 Cl 0.04831 0.60954 0.70990 1.00000
  Cl5 Cl 0.34215 0.60952 0.29013 1.00000
  Cl6 Cl 0.60952 0.04830 0.29011 1.00000
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