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Na2Tl2Hg5

Alexandria ALEX

Alex-ID: agm005565752 · Space group: Imma (#74)

Basic Information

Formula
Na2Tl2Hg5
Alex-ID
agm005565752
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
525.77
ų
Cell a
4.8372
Å
Cell b
9.9135
Å
Cell c
12.2730
Å
α angle
113.82
°
β angle
101.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl2Hg5
Na
4.00 · 22.2%
Tl
4.00 · 22.2%
Hg
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.0523
eV/atom
Corrected total energy
-19.2918
eV
Raw total energy
-19.2918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
6.9687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_441_spg74

Decomposition

NaHg3 NaHg2 Tl

Computed at

2023-06-03 00:34:51.754659

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: agm005565752).

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 agm005565752
data_agm005565752
_cell_length_a     4.83723
_cell_length_b     9.91352
_cell_length_c     12.27304
_cell_angle_alpha  113.82058
_cell_angle_beta   101.36553
_cell_angle_gamma  89.99999
_cell_volume       525.76546
_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 0.10712 0.50545 0.71417 1.00000
  Na2 Na 0.89288 0.79128 0.28583 1.00000
  Na3 Na 0.10705 0.00545 0.71417 1.00000
  Na4 Na 0.89295 0.29128 0.28583 1.00000
  Tl1 Tl 0.00000 0.89847 0.00000 1.00000
  Tl2 Tl 0.50000 0.39847 0.00000 1.00000
  Tl3 Tl 0.49999 0.89858 0.50000 1.00000
  Tl4 Tl 0.50001 0.39858 0.50000 1.00000
  Hg1 Hg 0.69448 0.59284 0.88880 1.00000
  Hg2 Hg 0.30552 0.70404 0.11120 1.00000
  Hg3 Hg 0.69431 0.09284 0.88880 1.00000
  Hg4 Hg 0.30569 0.20404 0.11120 1.00000
  Hg5 Hg 0.57525 0.75129 0.70571 1.00000
  Hg6 Hg 0.42475 0.04558 0.29429 1.00000
  Hg7 Hg 0.63046 0.25129 0.70571 1.00000
  Hg8 Hg 0.36954 0.54558 0.29429 1.00000
  Hg9 Hg 0.01335 0.14846 0.50000 1.00000
  Hg10 Hg 0.98665 0.64847 0.50000 1.00000
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