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Ac3La2Tl3

Alexandria ALEX

Alex-ID: agm010059979 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ac3La2Tl3
Alex-ID
agm010059979
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
591.38
ų
Cell a
9.7744
Å
Cell b
9.7744
Å
Cell c
7.1475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La2Tl3
Ac
6.00 · 37.5%
La
4.00 · 25.0%
Tl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.3096
eV/atom
Corrected total energy
-63.5110
eV
Raw total energy
-63.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_273_spg15

Decomposition

Ac3(LaTl2)2 Ac2La3Tl4 Ac

Computed at

2024-03-27 14:48:00

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: agm010059979).

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 agm010059979
data_agm010059979
_cell_length_a     9.77444
_cell_length_b     9.77444
_cell_length_c     7.14748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       591.38141
_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 0.24192 0.24192 0.25000 1.00000
  Ac2 Ac 0.75808 0.00000 0.25000 1.00000
  Ac3 Ac 0.00000 0.75808 0.25000 1.00000
  Ac4 Ac 0.75808 0.75808 0.75000 1.00000
  Ac5 Ac 0.24192 0.00000 0.75000 1.00000
  Ac6 Ac 0.00000 0.24192 0.75000 1.00000
  La1 La 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.50000 1.00000
  La3 La 0.66667 0.33333 0.00000 1.00000
  La4 La 0.33333 0.66667 0.50000 1.00000
  Tl1 Tl 0.59448 0.59448 0.25000 1.00000
  Tl2 Tl 0.40552 0.00000 0.25000 1.00000
  Tl3 Tl 0.00000 0.40552 0.25000 1.00000
  Tl4 Tl 0.40552 0.40552 0.75000 1.00000
  Tl5 Tl 0.59448 0.00000 0.75000 1.00000
  Tl6 Tl 0.00000 0.59448 0.75000 1.00000
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