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Na2TlHgAu

Alexandria ALEX

Alex-ID: agm005010793 · Space group: Imm2 (#44)

Basic Information

Formula
Na2TlHgAu
Alex-ID
agm005010793
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
131.98
ų
Cell a
3.5790
Å
Cell b
5.0755
Å
Cell c
7.9010
Å
α angle
108.74
°
β angle
103.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TlHgAu
Na
2.00 · 40.0%
Tl
1.00 · 20.0%
Hg
1.00 · 20.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.1554
eV/atom
Corrected total energy
-9.4195
eV
Raw total energy
-9.4195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0782
eV
DOS at Fermi level
1.6013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1698_spg44

Decomposition

NaTlAu NaHg

Computed at

2022-07-04 15:06:40.518529

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: agm005010793).

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 agm005010793
data_agm005010793
_cell_length_a     3.57905
_cell_length_b     5.07553
_cell_length_c     7.90099
_cell_angle_alpha  108.73529
_cell_angle_beta   103.09074
_cell_angle_gamma  90.00000
_cell_volume       131.97640
_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 0.26349 0.26349 0.52698 1.00000
  Na2 Na 0.92313 0.92313 0.84626 1.00000
  Tl1 Tl 0.49396 0.49396 0.98791 1.00000
  Hg1 Hg 0.70769 0.70769 0.41539 1.00000
  Au1 Au 0.59480 0.09480 0.18960 1.00000
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