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CsTbHgCl6

Alexandria ALEX

Alex-ID: agm067577482 · Space group: P-31c (#163)

Basic Information

Formula
CsTbHgCl6
Alex-ID
agm067577482
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
666.81
ų
Cell a
7.0778
Å
Cell b
7.0778
Å
Cell c
15.3701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTbHgCl6
Cs
2.00 · 11.1%
Tb
2.00 · 11.1%
Hg
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-2.0692
eV/atom
Corrected total energy
-63.9911
eV
Raw total energy
-63.9911
eV

Electronic Structure

Indirect band gap
2.7564
eV
Direct band gap
2.7564
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

Cs2Hg3Cl8 HgCl2 CsTb2Cl7

Computed at

2024-12-10 16:06:47

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: agm067577482).

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 agm067577482
data_agm067577482
_cell_length_a     7.07780
_cell_length_b     7.07780
_cell_length_c     15.37011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       666.81257
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.33333 0.66667 0.25000 1.00000
  Tb2 Tb 0.66667 0.33333 0.75000 1.00000
  Hg1 Hg 0.66667 0.33333 0.25000 1.00000
  Hg2 Hg 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.61371 0.61919 0.14828 1.00000
  Cl2 Cl 0.00548 0.38629 0.14828 1.00000
  Cl3 Cl 0.38629 0.00548 0.64828 1.00000
  Cl4 Cl 0.99452 0.61371 0.85172 1.00000
  Cl5 Cl 0.38081 0.38629 0.35172 1.00000
  Cl6 Cl 0.00548 0.61919 0.35172 1.00000
  Cl7 Cl 0.61919 0.00548 0.85172 1.00000
  Cl8 Cl 0.61371 0.99452 0.35172 1.00000
  Cl9 Cl 0.99452 0.38081 0.64828 1.00000
  Cl10 Cl 0.38081 0.99452 0.14828 1.00000
  Cl11 Cl 0.61919 0.61371 0.64828 1.00000
  Cl12 Cl 0.38629 0.38081 0.85172 1.00000
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