Navigation

HEAS Data Platform · Materials Science Database

TlGa5

Alexandria ALEX

Alex-ID: agm005546437 · Space group: Cmmm (#65)

Basic Information

Formula
TlGa5
Alex-ID
agm005546437
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
131.49
ų
Cell a
4.7162
Å
Cell b
4.6122
Å
Cell c
7.0335
Å
α angle
89.95
°
β angle
90.00
°
γ angle
120.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGa5
Tl
1.00 · 16.7%
Ga
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-17.2142
eV
Raw total energy
-17.2142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
2.2344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_526_spg191

Decomposition

Ga Tl

Computed at

2023-05-29 04:41:28.798928

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: agm005546437).

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 agm005546437
data_agm005546437
_cell_length_a     4.71616
_cell_length_b     4.61224
_cell_length_c     7.03348
_cell_angle_alpha  89.95089
_cell_angle_beta   90.00003
_cell_angle_gamma  120.74827
_cell_volume       131.48507
_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
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.16825 0.33651 0.20942 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.83175 0.66349 0.79058 1.00000
  Ga4 Ga 0.83206 0.66412 0.20130 1.00000
  Ga5 Ga 0.16794 0.33588 0.79870 1.00000
Get direct link