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La3Si3Ag2

Alexandria ALEX

Alex-ID: agm005579892 · Space group: Cmcm (#63)

Basic Information

Formula
La3Si3Ag2
Alex-ID
agm005579892
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
386.38
ų
Cell a
4.4989
Å
Cell b
5.9764
Å
Cell c
15.5110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Si3Ag2
La
6.00 · 37.5%
Si
6.00 · 37.5%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.5640
eV/atom
Corrected total energy
-82.5322
eV
Raw total energy
-82.5322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_130_spg63

Decomposition

LaSiAg LaSi

Computed at

2023-06-06 07:16:04.822261

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: agm005579892).

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 agm005579892
data_agm005579892
_cell_length_a     4.49887
_cell_length_b     5.97637
_cell_length_c     15.51105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.11013
_cell_volume       386.37557
_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
  La1 La 0.87316 0.74633 0.39984 1.00000
  La2 La 0.12684 0.25367 0.89984 1.00000
  La3 La 0.87316 0.74633 0.10016 1.00000
  La4 La 0.12684 0.25367 0.60016 1.00000
  La5 La 0.59710 0.19419 0.25000 1.00000
  La6 La 0.40290 0.80581 0.75000 1.00000
  Si1 Si 0.58060 0.16121 0.44979 1.00000
  Si2 Si 0.41940 0.83879 0.94979 1.00000
  Si3 Si 0.58060 0.16121 0.05021 1.00000
  Si4 Si 0.41940 0.83879 0.55021 1.00000
  Si5 Si 0.31012 0.62024 0.25000 1.00000
  Si6 Si 0.68988 0.37976 0.75000 1.00000
  Ag1 Ag 0.83300 0.66599 0.89108 1.00000
  Ag2 Ag 0.16700 0.33401 0.39108 1.00000
  Ag3 Ag 0.83300 0.66599 0.60892 1.00000
  Ag4 Ag 0.16700 0.33401 0.10892 1.00000
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