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AcLa8Th3

Alexandria ALEX

Alex-ID: agm005998262 · Space group: P-31m (#162)

Basic Information

Formula
AcLa8Th3
Alex-ID
agm005998262
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
433.44
ų
Cell a
6.4376
Å
Cell b
6.4376
Å
Cell c
12.0769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa8Th3
Ac
1.00 · 8.3%
La
8.00 · 66.7%
Th
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
0.0287
eV/atom
Corrected total energy
-65.4512
eV
Raw total energy
-65.4512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_276_spg162

Decomposition

LaTh4 Ac AcLa11

Computed at

2023-09-08 06:27:31.019981

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: agm005998262).

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 agm005998262
data_agm005998262
_cell_length_a     6.43757
_cell_length_b     6.43757
_cell_length_c     12.07687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       433.43985
_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 0.00000 0.00000 0.50000 1.00000
  La1 La 0.33592 0.33592 0.76214 1.00000
  La2 La 0.66408 0.00001 0.76214 1.00000
  La3 La 0.99999 0.66408 0.76214 1.00000
  La4 La 0.66408 0.66408 0.23786 1.00000
  La5 La 0.33592 0.99999 0.23786 1.00000
  La6 La 0.00001 0.33592 0.23786 1.00000
  La7 La 0.33333 0.66667 0.49999 1.00000
  La8 La 0.66667 0.33333 0.50001 1.00000
  Th1 Th 0.33333 0.66667 0.00004 1.00000
  Th2 Th 0.66667 0.33333 0.99996 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
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