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CaTl2HgI6

Alexandria ALEX

Alex-ID: agm004963201 · Space group: R3 (#146)

Basic Information

Formula
CaTl2HgI6
Alex-ID
agm004963201
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
434.23
ų
Cell a
8.4506
Å
Cell b
8.4466
Å
Cell c
8.5561
Å
α angle
60.44
°
β angle
60.36
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTl2HgI6
Ca
1.00 · 10.0%
Tl
2.00 · 20.0%
Hg
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.7627
eV/atom
Corrected total energy
-24.0234
eV
Raw total energy
-24.0234
eV

Electronic Structure

Indirect band gap
1.2845
eV
Direct band gap
1.3783
eV
DOS at Fermi level
-0.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

HgI2 TlI CaI2

Computed at

2022-07-21 18:51:40.147113

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: agm004963201).

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 agm004963201
data_agm004963201
_cell_length_a     8.45063
_cell_length_b     8.44659
_cell_length_c     8.55607
_cell_angle_alpha  60.43519
_cell_angle_beta   60.36400
_cell_angle_gamma  59.93907
_cell_volume       434.23328
_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 0.81905 0.81896 0.54275 1.00000
  Tl1 Tl 0.52744 0.52767 0.41743 1.00000
  Tl2 Tl 0.03239 0.03257 0.90303 1.00000
  Hg1 Hg 0.31567 0.31494 0.05392 1.00000
  I1 I 0.58681 0.17436 0.26252 1.00000
  I2 I 0.17420 0.97631 0.26225 1.00000
  I3 I 0.97651 0.58696 0.26178 1.00000
  I4 I 0.47230 0.66641 0.77044 1.00000
  I5 I 0.66628 0.09114 0.77074 1.00000
  I6 I 0.09095 0.47227 0.77035 1.00000
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