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La3Cd2Ga

Alexandria ALEX

Alex-ID: agm005709892 · Space group: Cmmm (#65)

Basic Information

Formula
La3Cd2Ga
Alex-ID
agm005709892
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.89
ų
Cell a
3.8132
Å
Cell b
5.5093
Å
Cell c
8.7685
Å
α angle
108.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Cd2Ga
La
3.00 · 50.0%
Cd
2.00 · 33.3%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.4086
eV/atom
Corrected total energy
-22.1101
eV
Raw total energy
-22.1101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.2156
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

LaCd LaGa

Computed at

2023-08-18 00:43:55.952726

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: agm005709892).

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 agm005709892
data_agm005709892
_cell_length_a     3.81323
_cell_length_b     5.50933
_cell_length_c     8.76850
_cell_angle_alpha  108.30979
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.88529
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.84527 0.69054 1.00000
  La3 La 0.50000 0.15473 0.30946 1.00000
  Cd1 Cd 0.00000 0.32242 0.64484 1.00000
  Cd2 Cd 0.00000 0.67758 0.35516 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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