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Na3(TlHg)4

Alexandria ALEX

Alex-ID: agm005697023 · Space group: Immm (#71)

Basic Information

Formula
Na3(TlHg)4
Alex-ID
agm005697023
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
309.70
ų
Cell a
5.1669
Å
Cell b
3.4655
Å
Cell c
17.5736
Å
α angle
95.66
°
β angle
98.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(TlHg)4
Na
3.00 · 27.3%
Tl
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.1112
eV/atom
Corrected total energy
-16.0888
eV
Raw total energy
-16.0888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_116_spg2

Decomposition

Na3(TlHg2)2 Tl

Computed at

2023-06-29 21:21:01.829171

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: agm005697023).

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 agm005697023
data_agm005697023
_cell_length_a     5.16693
_cell_length_b     3.46550
_cell_length_c     17.57360
_cell_angle_alpha  95.65853
_cell_angle_beta   98.45358
_cell_angle_gamma  90.00000
_cell_volume       309.70302
_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 0.36579 0.86579 0.73159 1.00000
  Na2 Na 0.63421 0.13421 0.26841 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.27237 0.27237 0.54475 1.00000
  Tl2 Tl 0.08890 0.58890 0.17781 1.00000
  Tl3 Tl 0.91110 0.41110 0.82219 1.00000
  Tl4 Tl 0.72763 0.72763 0.45525 1.00000
  Hg1 Hg 0.82265 0.32265 0.64530 1.00000
  Hg2 Hg 0.45700 0.45700 0.91400 1.00000
  Hg3 Hg 0.54300 0.54300 0.08600 1.00000
  Hg4 Hg 0.17735 0.67735 0.35470 1.00000
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