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Cs2TlHg2I7

Alexandria ALEX

Alex-ID: agm004593653 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2TlHg2I7
Alex-ID
agm004593653
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
557.65
ų
Cell a
6.0499
Å
Cell b
6.0499
Å
Cell c
15.8243
Å
α angle
78.99
°
β angle
78.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlHg2I7
Cs
2.00 · 16.7%
Tl
1.00 · 8.3%
Hg
2.00 · 16.7%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-0.6956
eV/atom
Corrected total energy
-23.9991
eV
Raw total energy
-23.9991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2632
eV
DOS at Fermi level
3.5110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

Cs2Hg3I8 Cs2HgI4 TlI

Computed at

2022-06-25 12:56:35.640959

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: agm004593653).

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 agm004593653
data_agm004593653
_cell_length_a     6.04992
_cell_length_b     6.04992
_cell_length_c     15.82427
_cell_angle_alpha  78.98646
_cell_angle_beta   78.98646
_cell_angle_gamma  90.01801
_cell_volume       557.64604
_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 0.82726 0.82726 0.34660 1.00000
  Cs2 Cs 0.17274 0.17274 0.65340 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.60054 0.60054 0.79749 1.00000
  Hg2 Hg 0.39946 0.39946 0.20251 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.30193 0.30193 0.39522 1.00000
  I3 I 0.69807 0.69807 0.60478 1.00000
  I4 I 0.91354 0.41371 0.17371 1.00000
  I5 I 0.41371 0.91354 0.17371 1.00000
  I6 I 0.58629 0.08646 0.82629 1.00000
  I7 I 0.08646 0.58629 0.82629 1.00000
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