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La2Cd2Ga3

Alexandria ALEX

Alex-ID: agm008755328 · Space group: C2/m (#12)

Basic Information

Formula
La2Cd2Ga3
Alex-ID
agm008755328
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.81
ų
Cell a
6.1713
Å
Cell b
6.1713
Å
Cell c
6.9474
Å
α angle
68.23
°
β angle
68.23
°
γ angle
44.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Cd2Ga3
La
2.00 · 28.6%
Cd
2.00 · 28.6%
Ga
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.4489
eV/atom
Corrected total energy
-23.9325
eV
Raw total energy
-23.9325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_537_spg12

Decomposition

La13Cd58 LaGa2 LaCd2

Computed at

2024-03-04 19:34:26.075963

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: agm008755328).

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 agm008755328
data_agm008755328
_cell_length_a     6.17131
_cell_length_b     6.17131
_cell_length_c     6.94736
_cell_angle_alpha  68.22570
_cell_angle_beta   68.22570
_cell_angle_gamma  44.12252
_cell_volume       168.80759
_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 0.14693 0.14693 0.22691 1.00000
  La2 La 0.85307 0.85307 0.77309 1.00000
  Cd1 Cd 0.15709 0.15709 0.72877 1.00000
  Cd2 Cd 0.84291 0.84291 0.27123 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.41657 0.41657 0.41986 1.00000
  Ga3 Ga 0.58343 0.58343 0.58014 1.00000
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