Navigation

HEAS Data Platform · Materials Science Database

NaTlHgCl4

Alexandria ALEX

Alex-ID: agm005055366 · Space group: P2_1/m (#11)

Basic Information

Formula
NaTlHgCl4
Alex-ID
agm005055366
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
440.73
ų
Cell a
7.2836
Å
Cell b
7.3755
Å
Cell c
8.5366
Å
α angle
90.00
°
β angle
106.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlHgCl4
Na
2.00 · 14.3%
Tl
2.00 · 14.3%
Hg
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-1.3634
eV/atom
Corrected total energy
-37.2112
eV
Raw total energy
-37.2112
eV

Electronic Structure

Indirect band gap
2.5184
eV
Direct band gap
2.5184
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

TlHgCl3 NaCl

Computed at

2022-07-15 14:28:50.716918

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: agm005055366).

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 agm005055366
data_agm005055366
_cell_length_a     7.28357
_cell_length_b     7.37554
_cell_length_c     8.53662
_cell_angle_alpha  90.00000
_cell_angle_beta   106.04087
_cell_angle_gamma  90.00000
_cell_volume       440.73443
_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
  Na1 Na 0.80035 0.75000 0.44730 1.00000
  Na2 Na 0.19965 0.25000 0.55270 1.00000
  Tl1 Tl 0.77165 0.75000 0.95085 1.00000
  Tl2 Tl 0.22835 0.25000 0.04915 1.00000
  Hg1 Hg 0.26015 0.75000 0.33313 1.00000
  Hg2 Hg 0.73985 0.25000 0.66687 1.00000
  Cl1 Cl 0.99458 0.50023 0.71979 1.00000
  Cl2 Cl 0.00542 0.00023 0.28021 1.00000
  Cl3 Cl 0.00542 0.49977 0.28021 1.00000
  Cl4 Cl 0.99458 0.99977 0.71979 1.00000
  Cl5 Cl 0.47781 0.75000 0.14876 1.00000
  Cl6 Cl 0.52219 0.25000 0.85124 1.00000
  Cl7 Cl 0.50661 0.75000 0.60478 1.00000
  Cl8 Cl 0.49339 0.25000 0.39522 1.00000
Get direct link