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Ac8La5Th

Alexandria ALEX

Alex-ID: agm006111374 · Space group: I-4 (#82)

Basic Information

Formula
Ac8La5Th
Alex-ID
agm006111374
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
593.10
ų
Cell a
9.1770
Å
Cell b
9.1770
Å
Cell c
9.1770
Å
α angle
111.36
°
β angle
105.77
°
γ angle
111.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8La5Th
Ac
8.00 · 57.1%
La
5.00 · 35.7%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
0.2364
eV/atom
Corrected total energy
-61.6180
eV
Raw total energy
-61.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_147_spg82

Decomposition

LaTh4 Ac AcLa11

Computed at

2023-08-11 04:26:25.557897

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: agm006111374).

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 agm006111374
data_agm006111374
_cell_length_a     9.17701
_cell_length_b     9.17701
_cell_length_c     9.17701
_cell_angle_alpha  111.35513
_cell_angle_beta   105.76575
_cell_angle_gamma  111.35513
_cell_volume       593.10065
_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 0.08047 0.75172 0.97280 1.00000
  Ac2 Ac 0.02720 0.10767 0.77892 1.00000
  Ac3 Ac 0.81923 0.23556 0.42704 1.00000
  Ac4 Ac 0.57296 0.39219 0.80852 1.00000
  Ac5 Ac 0.41633 0.60781 0.18077 1.00000
  Ac6 Ac 0.67125 0.89233 0.91953 1.00000
  Ac7 Ac 0.22108 0.24828 0.32875 1.00000
  Ac8 Ac 0.19148 0.76444 0.58367 1.00000
  La1 La 0.92377 0.39980 0.11884 1.00000
  La2 La 0.88116 0.80493 0.28097 1.00000
  La3 La 0.71903 0.60020 0.52397 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  La5 La 0.47603 0.19507 0.07623 1.00000
  Th1 Th 0.25000 0.50000 0.75000 1.00000
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