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Ca3La3Si4

Alexandria ALEX

Alex-ID: agm005684498 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ca3La3Si4
Alex-ID
agm005684498
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
271.66
ų
Cell a
4.5118
Å
Cell b
7.7596
Å
Cell c
7.7596
Å
α angle
90.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3La3Si4
Ca
3.00 · 30.0%
La
3.00 · 30.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6128
eV/atom
Corrected total energy
-48.6082
eV
Raw total energy
-48.6082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Ca3La3Si4

Computed at

2023-06-29 09:07:22.836636

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: agm005684498).

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 agm005684498
data_agm005684498
_cell_length_a     4.51176
_cell_length_b     7.75958
_cell_length_c     7.75958
_cell_angle_alpha  90.16148
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.65732
_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
  Ca1 Ca 0.00000 0.49599 0.99745 1.00000
  Ca2 Ca 0.00000 0.00255 0.50401 1.00000
  Ca3 Ca 0.50000 0.17610 0.82390 1.00000
  La1 La 0.50000 0.82552 0.17448 1.00000
  La2 La 0.50000 0.32327 0.32306 1.00000
  La3 La 0.50000 0.67694 0.67673 1.00000
  Si1 Si 0.00000 0.61165 0.38835 1.00000
  Si2 Si 0.00000 0.39086 0.60914 1.00000
  Si3 Si 0.00000 0.88712 0.89000 1.00000
  Si4 Si 0.00000 0.11000 0.11288 1.00000
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