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Na8Tl2Au3

Alexandria ALEX

Alex-ID: agm005642605 · Space group: Cmmm (#65)

Basic Information

Formula
Na8Tl2Au3
Alex-ID
agm005642605
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
377.07
ų
Cell a
5.3358
Å
Cell b
10.0166
Å
Cell c
8.6495
Å
α angle
125.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Tl2Au3
Na
8.00 · 61.5%
Tl
2.00 · 15.4%
Au
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.1338
eV/atom
Corrected total energy
-26.8568
eV
Raw total energy
-26.8568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Na2Au NaTl

Computed at

2023-06-16 01:59:53.889853

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: agm005642605).

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 agm005642605
data_agm005642605
_cell_length_a     5.33585
_cell_length_b     10.01656
_cell_length_c     8.64948
_cell_angle_alpha  125.34786
_cell_angle_beta   89.99987
_cell_angle_gamma  89.99997
_cell_volume       377.06691
_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 0.63265 0.26376 1.00000
  Na2 Na 1.00000 0.36735 0.73624 1.00000
  Na3 Na 1.00000 0.10984 0.22081 1.00000
  Na4 Na 0.00000 0.89016 0.77919 1.00000
  Na5 Na 0.50000 0.61411 0.77025 1.00000
  Na6 Na 0.50000 0.16048 0.77692 1.00000
  Na7 Na 0.50000 0.83952 0.22308 1.00000
  Na8 Na 0.50000 0.38589 0.22975 1.00000
  Tl1 Tl 0.50000 0.22067 0.44622 1.00000
  Tl2 Tl 0.50000 0.77933 0.55378 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 1.00000 0.26511 0.00218 1.00000
  Au3 Au 0.00000 0.73489 0.99782 1.00000
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