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Na12Tl5Hg2

Alexandria ALEX

Alex-ID: agm005645293 · Space group: Immm (#71)

Basic Information

Formula
Na12Tl5Hg2
Alex-ID
agm005645293
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
559.94
ų
Cell a
4.9065
Å
Cell b
12.6322
Å
Cell c
12.6322
Å
α angle
47.00
°
β angle
78.95
°
γ angle
78.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12Tl5Hg2
Na
12.00 · 63.2%
Tl
5.00 · 26.3%
Hg
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.1127
eV/atom
Corrected total energy
-30.5230
eV
Raw total energy
-30.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_302_spg71

Decomposition

Na2Tl Na8Hg3 NaTl

Computed at

2023-06-26 00:16:06.785592

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: agm005645293).

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 agm005645293
data_agm005645293
_cell_length_a     4.90654
_cell_length_b     12.63221
_cell_length_c     12.63221
_cell_angle_alpha  46.99674
_cell_angle_beta   78.95148
_cell_angle_gamma  78.95148
_cell_volume       559.94161
_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 0.09950 0.90036 0.90036 1.00000
  Na2 Na 0.20134 0.54115 0.05681 1.00000
  Na3 Na 0.20134 0.05681 0.54115 1.00000
  Na4 Na 0.59051 0.64940 0.16917 1.00000
  Na5 Na 0.59051 0.16917 0.64940 1.00000
  Na6 Na 0.08072 0.41965 0.41965 1.00000
  Na7 Na 0.91928 0.58035 0.58035 1.00000
  Na8 Na 0.40949 0.35060 0.83083 1.00000
  Na9 Na 0.40949 0.83083 0.35060 1.00000
  Na10 Na 0.79866 0.45885 0.94319 1.00000
  Na11 Na 0.79866 0.94319 0.45885 1.00000
  Na12 Na 0.90050 0.09964 0.09964 1.00000
  Tl1 Tl 0.30240 0.19783 0.19783 1.00000
  Tl2 Tl 0.69764 0.30269 0.30269 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.30236 0.69731 0.69731 1.00000
  Tl5 Tl 0.69760 0.80217 0.80217 1.00000
  Hg1 Hg 1.00000 0.22689 0.77311 1.00000
  Hg2 Hg 0.00000 0.77311 0.22689 1.00000
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