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NaTl2(Hg2Au)2

Alexandria ALEX

Alex-ID: agm004569451 · Space group: P-1 (#2)

Basic Information

Formula
NaTl2(Hg2Au)2
Alex-ID
agm004569451
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.88
ų
Cell a
8.3769
Å
Cell b
5.2951
Å
Cell c
6.8894
Å
α angle
94.38
°
β angle
121.54
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl2(Hg2Au)2
Na
1.00 · 11.1%
Tl
2.00 · 22.2%
Hg
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.0292
eV/atom
Corrected total energy
-14.3130
eV
Raw total energy
-14.3130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

Tl4Hg3 NaAu2 Hg

Computed at

2022-06-21 07:41:22.871885

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: agm004569451).

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 agm004569451
data_agm004569451
_cell_length_a     8.37690
_cell_length_b     5.29512
_cell_length_c     6.88935
_cell_angle_alpha  94.38070
_cell_angle_beta   121.54145
_cell_angle_gamma  109.22907
_cell_volume       233.87590
_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 0.00000 0.00000 1.00000
  Tl1 Tl 0.31334 0.66645 0.37908 1.00000
  Tl2 Tl 0.68666 0.33355 0.62092 1.00000
  Hg1 Hg 0.19759 0.66831 0.85003 1.00000
  Hg2 Hg 0.77919 0.87802 0.41763 1.00000
  Hg3 Hg 0.80241 0.33169 0.14997 1.00000
  Hg4 Hg 0.22081 0.12198 0.58237 1.00000
  Au1 Au 0.42095 0.30663 0.11062 1.00000
  Au2 Au 0.57905 0.69337 0.88938 1.00000
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