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Ac8TlGa2

Alexandria ALEX

Alex-ID: agm003530771 · Space group: C2/m (#12)

Basic Information

Formula
Ac8TlGa2
Alex-ID
agm003530771
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.34
ų
Cell a
5.3929
Å
Cell b
8.2374
Å
Cell c
10.2767
Å
α angle
108.00
°
β angle
105.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8TlGa2
Ac
8.00 · 72.7%
Tl
1.00 · 9.1%
Ga
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.1879
eV/atom
Corrected total energy
-43.3589
eV
Raw total energy
-43.3589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

Ac5TlGa2 Ac

Computed at

2022-03-15 07:37:16.250198

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: agm003530771).

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 agm003530771
data_agm003530771
_cell_length_a     5.39290
_cell_length_b     8.23740
_cell_length_c     10.27667
_cell_angle_alpha  107.99690
_cell_angle_beta   105.21168
_cell_angle_gamma  90.00000
_cell_volume       417.33854
_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
  Ac1 Ac 0.40590 0.53156 0.81180 1.00000
  Ac2 Ac 0.67183 0.96282 0.34365 1.00000
  Ac3 Ac 0.80212 0.68893 0.60424 1.00000
  Ac4 Ac 0.96726 0.23665 0.93452 1.00000
  Ac5 Ac 0.19788 0.31107 0.39576 1.00000
  Ac6 Ac 0.32817 0.03718 0.65635 1.00000
  Ac7 Ac 0.59410 0.46844 0.18820 1.00000
  Ac8 Ac 0.03274 0.76335 0.06548 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.81095 0.30197 0.62190 1.00000
  Ga2 Ga 0.18905 0.69803 0.37810 1.00000
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