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Ac2LaSi2

Alexandria ALEX

Alex-ID: agm014479253 · Space group: Immm (#71)

Basic Information

Formula
Ac2LaSi2
Alex-ID
agm014479253
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
154.03
ų
Cell a
6.4620
Å
Cell b
6.4620
Å
Cell c
6.6844
Å
α angle
58.78
°
β angle
121.22
°
γ angle
138.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaSi2
Ac
2.00 · 40.0%
La
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.5175
eV/atom
Corrected total energy
-26.5780
eV
Raw total energy
-26.5780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1217
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2_193_spg69

Decomposition

Ac2La3Si4 Ac3Si2 Ac

Computed at

2025-04-15 22:01:20

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: agm014479253).

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 agm014479253
data_agm014479253
_cell_length_a     6.46200
_cell_length_b     6.46200
_cell_length_c     6.68436
_cell_angle_alpha  58.78383
_cell_angle_beta   121.21617
_cell_angle_gamma  138.47177
_cell_volume       154.02774
_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 0.70236 0.29764 0.70243 1.00000
  Ac2 Ac 0.29764 0.70236 0.29757 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00008 0.99992 0.68757 1.00000
  Si2 Si 0.99992 0.00008 0.31243 1.00000
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