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Na2Tl5Hg12

Alexandria ALEX

Alex-ID: agm005651653 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl5Hg12
Alex-ID
agm005651653
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
534.90
ų
Cell a
5.3992
Å
Cell b
10.8758
Å
Cell c
10.8758
Å
α angle
59.11
°
β angle
79.09
°
γ angle
79.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl5Hg12
Na
2.00 · 10.5%
Tl
5.00 · 26.3%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.0321
eV/atom
Corrected total energy
-19.4107
eV
Raw total energy
-19.4107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_402_spg12

Decomposition

Tl4Hg3 NaHg3 Hg

Computed at

2023-06-26 00:03:38.405517

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: agm005651653).

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 agm005651653
data_agm005651653
_cell_length_a     5.39916
_cell_length_b     10.87576
_cell_length_c     10.87576
_cell_angle_alpha  59.10973
_cell_angle_beta   79.08610
_cell_angle_gamma  79.08613
_cell_volume       534.89816
_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 0.00000 0.23845 0.76155 1.00000
  Na2 Na 1.00000 0.76155 0.23845 1.00000
  Tl1 Tl 0.36649 0.20637 0.20637 1.00000
  Tl2 Tl 0.79433 0.31617 0.31618 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.20567 0.68383 0.68382 1.00000
  Tl5 Tl 0.63351 0.79363 0.79363 1.00000
  Hg1 Hg 0.06556 0.89441 0.89441 1.00000
  Hg2 Hg 0.18733 0.55674 0.05841 1.00000
  Hg3 Hg 0.18733 0.05841 0.55674 1.00000
  Hg4 Hg 0.58304 0.64740 0.16637 1.00000
  Hg5 Hg 0.58304 0.16637 0.64740 1.00000
  Hg6 Hg 0.21412 0.42921 0.42921 1.00000
  Hg7 Hg 0.78588 0.57079 0.57079 1.00000
  Hg8 Hg 0.41696 0.35260 0.83363 1.00000
  Hg9 Hg 0.41696 0.83363 0.35260 1.00000
  Hg10 Hg 0.81267 0.44326 0.94159 1.00000
  Hg11 Hg 0.81267 0.94159 0.44326 1.00000
  Hg12 Hg 0.93444 0.10559 0.10559 1.00000
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