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CaTl2(InHg)2

Alexandria ALEX

Alex-ID: agm023113236 · Space group: R-3m (#166)

Basic Information

Formula
CaTl2(InHg)2
Alex-ID
agm023113236
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.84
ų
Cell a
5.1267
Å
Cell b
5.1267
Å
Cell c
9.1473
Å
α angle
74.46
°
β angle
105.54
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTl2(InHg)2
Ca
1.00 · 14.3%
Tl
2.00 · 28.6%
In
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.1673
eV/atom
Corrected total energy
-14.1669
eV
Raw total energy
-14.1669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
3.5199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_476_spg12

Decomposition

CaInHg2 Tl6In In

Computed at

2025-06-07 21:11:36

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: agm023113236).

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 agm023113236
data_agm023113236
_cell_length_a     5.12674
_cell_length_b     5.12674
_cell_length_c     9.14725
_cell_angle_alpha  74.45886
_cell_angle_beta   105.54114
_cell_angle_gamma  120.08291
_cell_volume       197.83935
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.86720 0.13280 0.59573 1.00000
  Tl2 Tl 0.13280 0.86720 0.40427 1.00000
  In1 In 0.26333 0.73667 0.78365 1.00000
  In2 In 0.73667 0.26333 0.21635 1.00000
  Hg1 Hg 0.38782 0.61218 0.16573 1.00000
  Hg2 Hg 0.61218 0.38782 0.83427 1.00000
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