Navigation

HEAS Data Platform · Materials Science Database

Na5TlAg

Alexandria ALEX

Alex-ID: agm005752206 · Space group: Imma (#74)

Basic Information

Formula
Na5TlAg
Alex-ID
agm005752206
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
416.65
ų
Cell a
6.3310
Å
Cell b
8.3255
Å
Cell c
9.5154
Å
α angle
115.94
°
β angle
110.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5TlAg
Na
10.00 · 71.4%
Tl
2.00 · 14.3%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.0360
eV/atom
Corrected total energy
-24.1298
eV
Raw total energy
-24.1298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.9606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_552_spg74

Decomposition

Na5Tl2 Na NaAg2

Computed at

2023-07-14 13:43:43.594602

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: agm005752206).

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 agm005752206
data_agm005752206
_cell_length_a     6.33105
_cell_length_b     8.32546
_cell_length_c     9.51544
_cell_angle_alpha  115.94264
_cell_angle_beta   110.13570
_cell_angle_gamma  90.00000
_cell_volume       416.65178
_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 0.41988 0.78564 0.84834 1.00000
  Na2 Na 0.38515 0.88398 0.26967 1.00000
  Na3 Na 0.91988 0.56270 0.84834 1.00000
  Na4 Na 0.75000 0.65155 0.50000 1.00000
  Na5 Na 0.11485 0.11431 0.73033 1.00000
  Na6 Na 0.88515 0.88569 0.26967 1.00000
  Na7 Na 0.25000 0.34845 0.50000 1.00000
  Na8 Na 0.08012 0.43730 0.15166 1.00000
  Na9 Na 0.61485 0.11602 0.73033 1.00000
  Na10 Na 0.58012 0.21436 0.15166 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.75000 0.24410 0.50000 1.00000
  Ag2 Ag 0.25000 0.75590 0.50000 1.00000
Get direct link