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AcLa5Tl2In

Alexandria ALEX

Alex-ID: agm005176909 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
AcLa5Tl2In
Alex-ID
agm005176909
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
648.98
ų
Cell a
8.2880
Å
Cell b
8.2880
Å
Cell c
11.1179
Å
α angle
111.88
°
β angle
111.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Tl2In
Ac
2.00 · 11.1%
La
10.00 · 55.6%
Tl
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-0.1766
eV/atom
Corrected total energy
-75.6744
eV
Raw total energy
-75.6743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La5In3 La5Tl3 Ac

Computed at

2023-01-07 23:22:36.547897

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: agm005176909).

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 agm005176909
data_agm005176909
_cell_length_a     8.28797
_cell_length_b     8.28797
_cell_length_c     11.11793
_cell_angle_alpha  111.88409
_cell_angle_beta   111.88409
_cell_angle_gamma  90.00000
_cell_volume       648.98193
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  La1 La 0.93644 0.43644 0.25523 1.00000
  La2 La 0.68121 0.18121 0.74477 1.00000
  La3 La 0.06356 0.56356 0.74477 1.00000
  La4 La 0.18121 0.06356 0.74477 1.00000
  La5 La 0.56356 0.68121 0.74477 1.00000
  La6 La 0.81879 0.93644 0.25523 1.00000
  La7 La 0.43644 0.31879 0.25523 1.00000
  La8 La 0.31879 0.81879 0.25523 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.12188 0.37812 0.00000 1.00000
  Tl2 Tl 0.62188 0.12188 1.00000 1.00000
  Tl3 Tl 0.37812 0.87812 0.00000 1.00000
  Tl4 Tl 0.87812 0.62188 0.00000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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