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Na4Tl7Ga

Alexandria ALEX

Alex-ID: agm006089097 · Space group: P-1 (#2)

Basic Information

Formula
Na4Tl7Ga
Alex-ID
agm006089097
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
343.76
ų
Cell a
5.7046
Å
Cell b
8.4786
Å
Cell c
11.0343
Å
α angle
80.79
°
β angle
59.39
°
γ angle
50.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tl7Ga
Na
4.00 · 33.3%
Tl
7.00 · 58.3%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.0568
eV/atom
Corrected total energy
-25.5505
eV
Raw total energy
-25.5505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1307
eV
DOS at Fermi level
5.5577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_234_spg2

Decomposition

Na7Ga13 NaTl2 NaGa4

Computed at

2023-08-14 09:21:55.982502

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: agm006089097).

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 agm006089097
data_agm006089097
_cell_length_a     5.70457
_cell_length_b     8.47864
_cell_length_c     11.03427
_cell_angle_alpha  80.79492
_cell_angle_beta   59.39329
_cell_angle_gamma  50.54570
_cell_volume       343.76037
_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 0.61789 0.38922 0.23860 1.00000
  Na2 Na 0.38211 0.61078 0.76140 1.00000
  Na3 Na 0.74391 0.85349 0.65293 1.00000
  Na4 Na 0.25609 0.14651 0.34707 1.00000
  Tl1 Tl 0.88717 0.45189 0.90483 1.00000
  Tl2 Tl 0.11283 0.54811 0.09517 1.00000
  Tl3 Tl 0.94444 0.11964 0.70932 1.00000
  Tl4 Tl 0.05556 0.88036 0.29068 1.00000
  Tl5 Tl 0.60929 0.67332 0.43971 1.00000
  Tl6 Tl 0.50000 0.00000 0.00000 1.00000
  Tl7 Tl 0.39071 0.32668 0.56029 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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