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AcLaSi2

Alexandria ALEX

Alex-ID: agm013389796 · Space group: Pmc2_1 (#26)

Basic Information

Formula
AcLaSi2
Alex-ID
agm013389796
Elements
3
Sites
8
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
216.29
ų
Cell a
4.0811
Å
Cell b
6.1831
Å
Cell c
8.5713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaSi2
Ac
2.00 · 25.0%
La
2.00 · 25.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.6533
eV/atom
Corrected total energy
-44.9900
eV
Raw total energy
-44.9900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0711
eV
DOS at Fermi level
7.2209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_538_spg26

Decomposition

LaSi AcSi

Computed at

2025-07-01 11:27:38

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: agm013389796).

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 agm013389796
data_agm013389796
_cell_length_a     4.08110
_cell_length_b     6.18314
_cell_length_c     8.57132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.28907
_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 0.63229 0.67875 1.00000
  Ac2 Ac 0.00000 0.36771 0.17875 1.00000
  La1 La 0.50000 0.86314 0.31916 1.00000
  La2 La 0.50000 0.13686 0.81916 1.00000
  Si1 Si 0.00000 0.12399 0.53313 1.00000
  Si2 Si 0.00000 0.87601 0.03313 1.00000
  Si3 Si 0.50000 0.34896 0.46893 1.00000
  Si4 Si 0.50000 0.65104 0.96893 1.00000
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