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Na2Tl12Hg5

Alexandria ALEX

Alex-ID: agm003371004 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl12Hg5
Alex-ID
agm003371004
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
572.80
ų
Cell a
10.3290
Å
Cell b
8.8806
Å
Cell c
7.7142
Å
α angle
85.36
°
β angle
90.00
°
γ angle
125.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl12Hg5
Na
2.00 · 10.5%
Tl
12.00 · 63.2%
Hg
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
0.0101
eV/atom
Corrected total energy
-32.6467
eV
Raw total energy
-32.6467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.8034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_221_spg12

Decomposition

NaHg3 NaHg2 Tl

Computed at

2022-02-07 05:33:24.355439

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: agm003371004).

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 agm003371004
data_agm003371004
_cell_length_a     10.32900
_cell_length_b     8.88065
_cell_length_c     7.71424
_cell_angle_alpha  85.35598
_cell_angle_beta   90.00000
_cell_angle_gamma  125.55930
_cell_volume       572.79541
_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 0.73499 1.00000 1.00000 1.00000
  Na2 Na 0.26501 0.00000 0.00000 1.00000
  Tl1 Tl 0.11728 0.23455 0.10559 1.00000
  Tl2 Tl 0.07997 0.57250 0.80696 1.00000
  Tl3 Tl 0.49253 0.57250 0.80696 1.00000
  Tl4 Tl 0.14683 0.78827 0.40966 1.00000
  Tl5 Tl 0.64144 0.78827 0.40966 1.00000
  Tl6 Tl 0.45896 0.91791 0.71001 1.00000
  Tl7 Tl 0.54104 0.08209 0.28999 1.00000
  Tl8 Tl 0.85317 0.21173 0.59034 1.00000
  Tl9 Tl 0.35856 0.21173 0.59034 1.00000
  Tl10 Tl 0.92003 0.42750 0.19304 1.00000
  Tl11 Tl 0.50747 0.42750 0.19304 1.00000
  Tl12 Tl 0.88272 0.76545 0.89441 1.00000
  Hg1 Hg 0.23902 0.47804 0.48757 1.00000
  Hg2 Hg 0.34534 0.69068 0.11177 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.65466 0.30932 0.88823 1.00000
  Hg5 Hg 0.76098 0.52196 0.51243 1.00000
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