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La2CdSi3

Alexandria ALEX

Alex-ID: agm017283836 · Space group: Pmm2 (#25)

Basic Information

Formula
La2CdSi3
Alex-ID
agm017283836
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
140.04
ų
Cell a
4.3756
Å
Cell b
4.3630
Å
Cell c
7.3354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CdSi3
La
2.00 · 33.3%
Cd
1.00 · 16.7%
Si
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.5906
eV/atom
Corrected total energy
-30.5913
eV
Raw total energy
-30.5913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
2.7377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_50_spg38

Decomposition

La10Si17 LaCdSi La13Cd58

Computed at

2025-04-13 17:36:00

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: agm017283836).

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 agm017283836
data_agm017283836
_cell_length_a     4.37558
_cell_length_b     4.36299
_cell_length_c     7.33537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.03674
_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 0.00000 0.00000 0.01371 1.00000
  La2 La 0.50000 0.00000 0.48269 1.00000
  Cd1 Cd 0.00000 0.50000 0.66673 1.00000
  Si1 Si 0.50000 0.50000 0.17214 1.00000
  Si2 Si 0.50000 0.50000 0.84993 1.00000
  Si3 Si 0.00000 0.50000 0.31479 1.00000
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