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TlSnHg2F8

Alexandria ALEX

Alex-ID: agm004909802 · Space group: P2/m (#10)

Basic Information

Formula
TlSnHg2F8
Alex-ID
agm004909802
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
220.57
ų
Cell a
5.0808
Å
Cell b
5.5576
Å
Cell c
7.8228
Å
α angle
89.70
°
β angle
89.79
°
γ angle
93.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnHg2F8
Tl
1.00 · 8.3%
Sn
1.00 · 8.3%
Hg
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-2.1115
eV/atom
Corrected total energy
-43.7932
eV
Raw total energy
-43.7932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_380_spg10

Decomposition

SnHg2F6 Tl2SnF6 HgF2

Computed at

2022-12-23 03:56:39.276982

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: agm004909802).

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 agm004909802
data_agm004909802
_cell_length_a     5.08080
_cell_length_b     5.55756
_cell_length_c     7.82281
_cell_angle_alpha  89.69594
_cell_angle_beta   89.78884
_cell_angle_gamma  93.04522
_cell_volume       220.57480
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.49956 0.49964 0.74564 1.00000
  Hg2 Hg 0.50044 0.50036 0.25436 1.00000
  F1 F 0.15284 0.79408 0.18446 1.00000
  F2 F 0.68196 0.75647 0.99996 1.00000
  F3 F 0.84443 0.20393 0.18361 1.00000
  F4 F 0.84716 0.20592 0.81554 1.00000
  F5 F 0.31804 0.24353 0.00004 1.00000
  F6 F 0.15557 0.79607 0.81639 1.00000
  F7 F 0.54036 0.74069 0.49965 1.00000
  F8 F 0.45964 0.25931 0.50035 1.00000
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