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La3(CdGa)2

Alexandria ALEX

Alex-ID: agm010057599 · Space group: Cmmm (#65)

Basic Information

Formula
La3(CdGa)2
Alex-ID
agm010057599
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.70
ų
Cell a
11.6448
Å
Cell b
11.6448
Å
Cell c
3.8737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(CdGa)2
La
3.00 · 42.9%
Cd
2.00 · 28.6%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.4602
eV/atom
Corrected total energy
-25.9094
eV
Raw total energy
-25.9094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2656
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3_504_spg139

Decomposition

LaCd2 LaGa

Computed at

2024-03-04 17:55:03.104892

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: agm010057599).

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 agm010057599
data_agm010057599
_cell_length_a     11.64482
_cell_length_b     11.64482
_cell_length_c     3.87370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.36169
_cell_volume       193.69522
_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 0.16520 0.83480 0.00000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.83480 0.16520 0.00000 1.00000
  Cd1 Cd 0.41922 0.58078 0.50000 1.00000
  Cd2 Cd 0.58078 0.41922 0.50000 1.00000
  Ga1 Ga 0.28112 0.71888 0.50000 1.00000
  Ga2 Ga 0.71888 0.28112 0.50000 1.00000
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