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Ac6TlIn2

Alexandria ALEX

Alex-ID: agm005704617 · Space group: Immm (#71)

Basic Information

Formula
Ac6TlIn2
Alex-ID
agm005704617
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
714.25
ų
Cell a
9.7619
Å
Cell b
9.7619
Å
Cell c
9.7619
Å
α angle
106.13
°
β angle
111.66
°
γ angle
110.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6TlIn2
Ac
12.00 · 66.7%
Tl
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.2464
eV/atom
Corrected total energy
-69.5483
eV
Raw total energy
-69.5483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
22.2372
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Ac5In3 Ac5Tl3 Ac

Computed at

2023-07-08 05:14:17.479472

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: agm005704617).

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 agm005704617
data_agm005704617
_cell_length_a     9.76195
_cell_length_b     9.76195
_cell_length_c     9.76195
_cell_angle_alpha  106.13050
_cell_angle_beta   111.66253
_cell_angle_gamma  110.67306
_cell_volume       714.25362
_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 0.55543 0.73271 0.82272 1.00000
  Ac2 Ac 0.44457 0.26729 0.17728 1.00000
  Ac3 Ac 0.09000 0.26729 0.82272 1.00000
  Ac4 Ac 0.91000 0.73271 0.17728 1.00000
  Ac5 Ac 0.80105 0.74719 0.54825 1.00000
  Ac6 Ac 0.19895 0.25281 0.45175 1.00000
  Ac7 Ac 0.19895 0.74719 0.94614 1.00000
  Ac8 Ac 0.80105 0.25281 0.05386 1.00000
  Ac9 Ac 0.71260 0.38475 0.67215 1.00000
  Ac10 Ac 0.28740 0.61525 0.32785 1.00000
  Ac11 Ac 0.28740 0.95955 0.67215 1.00000
  Ac12 Ac 0.71260 0.04045 0.32785 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.37603 0.87603 1.00000
  In2 In 0.50000 0.62397 0.12397 1.00000
  In3 In 0.64727 0.00000 0.64727 1.00000
  In4 In 0.35273 1.00000 0.35273 1.00000
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