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CsK2TlHg2

Alexandria ALEX

Alex-ID: agm004740293 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CsK2TlHg2
Alex-ID
agm004740293
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
516.83
ų
Cell a
5.3545
Å
Cell b
9.1936
Å
Cell c
10.4988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2TlHg2
Cs
2.00 · 16.7%
K
4.00 · 33.3%
Tl
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.1359
eV/atom
Corrected total energy
-13.9287
eV
Raw total energy
-13.9287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
6.3598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_282_spg26

Decomposition

CsHg K10Tl7 K8Tl11 KHg

Computed at

2022-07-11 23:22:49.985028

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: agm004740293).

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 agm004740293
data_agm004740293
_cell_length_a     5.35455
_cell_length_b     9.19364
_cell_length_c     10.49879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       516.83270
_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 0.98693 0.44046 1.00000
  Cs2 Cs 0.00000 0.48693 0.55954 1.00000
  K1 K 0.50000 0.02200 0.08332 1.00000
  K2 K 0.00000 0.36745 0.16999 1.00000
  K3 K 0.50000 0.52200 0.91668 1.00000
  K4 K 0.00000 0.86745 0.83001 1.00000
  Tl1 Tl 0.50000 0.15055 0.71813 1.00000
  Tl2 Tl 0.50000 0.65055 0.28187 1.00000
  Hg1 Hg 0.00000 0.24040 0.85313 1.00000
  Hg2 Hg 0.50000 0.27827 0.38684 1.00000
  Hg3 Hg 0.00000 0.74040 0.14687 1.00000
  Hg4 Hg 0.50000 0.77827 0.61316 1.00000
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