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Na3Tl3Hg8

Alexandria ALEX

Alex-ID: agm005695901 · Space group: Immm (#71)

Basic Information

Formula
Na3Tl3Hg8
Alex-ID
agm005695901
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
409.10
ų
Cell a
5.2970
Å
Cell b
10.9248
Å
Cell c
9.3183
Å
α angle
125.89
°
β angle
106.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl3Hg8
Na
3.00 · 21.4%
Tl
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-14.8940
eV
Raw total energy
-14.8940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
4.9871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

NaHg3 NaHg2 Tl

Computed at

2023-06-29 10:39:44.582232

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: agm005695901).

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 agm005695901
data_agm005695901
_cell_length_a     5.29696
_cell_length_b     10.92485
_cell_length_c     9.31833
_cell_angle_alpha  125.88796
_cell_angle_beta   106.51238
_cell_angle_gamma  90.00000
_cell_volume       409.10440
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.21895 0.21895 0.43791 1.00000
  Na3 Na 0.78105 0.78105 0.56209 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.82560 1.00000 1.00000
  Tl3 Tl 1.00000 0.17440 0.00000 1.00000
  Hg1 Hg 0.36413 0.10076 0.72827 1.00000
  Hg2 Hg 0.63587 0.89924 0.27173 1.00000
  Hg3 Hg 0.36413 0.62751 0.72827 1.00000
  Hg4 Hg 0.63587 0.37249 0.27173 1.00000
  Hg5 Hg 0.16398 0.79692 0.32797 1.00000
  Hg6 Hg 0.83602 0.20308 0.67203 1.00000
  Hg7 Hg 0.16398 0.53105 0.32797 1.00000
  Hg8 Hg 0.83602 0.46895 0.67203 1.00000
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