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La2AlCd3

Alexandria ALEX

Alex-ID: agm005635166 · Space group: Fmmm (#69)

Basic Information

Formula
La2AlCd3
Alex-ID
agm005635166
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
319.70
ų
Cell a
6.2126
Å
Cell b
6.2126
Å
Cell c
9.4103
Å
α angle
103.59
°
β angle
103.59
°
γ angle
106.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2AlCd3
La
4.00 · 33.3%
Al
2.00 · 16.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.3625
eV/atom
Corrected total energy
-37.0926
eV
Raw total energy
-37.0926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.1420
Total magnetisation
0.0991
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

LaAl2 LaCd2

Computed at

2023-08-07 03:54:10.745913

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: agm005635166).

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 agm005635166
data_agm005635166
_cell_length_a     6.21260
_cell_length_b     6.21260
_cell_length_c     9.41034
_cell_angle_alpha  103.59426
_cell_angle_beta   103.59426
_cell_angle_gamma  106.73503
_cell_volume       319.69874
_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 0.25000 0.75000 0.50000 1.00000
  La2 La 0.76040 0.76040 1.00000 1.00000
  La3 La 0.75000 0.25000 0.50000 1.00000
  La4 La 0.23960 0.23960 0.00000 1.00000
  Al1 Al 0.33431 0.33431 0.66863 1.00000
  Al2 Al 0.66569 0.66569 0.33137 1.00000
  Cd1 Cd 0.65827 0.17255 0.83083 1.00000
  Cd2 Cd 0.82745 0.34173 0.16917 1.00000
  Cd3 Cd 0.34173 0.82745 0.16917 1.00000
  Cd4 Cd 0.17255 0.65827 0.83083 1.00000
  Cd5 Cd 0.83010 0.83010 0.66019 1.00000
  Cd6 Cd 0.16990 0.16990 0.33981 1.00000
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