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La4Cd5

Alexandria ALEX

Alex-ID: agm005503418 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Cd5
Alex-ID
agm005503418
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
264.55
ų
Cell a
7.5956
Å
Cell b
7.5956
Å
Cell c
7.5956
Å
α angle
96.71
°
β angle
96.71
°
γ angle
140.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Cd5
La
4.00 · 44.4%
Cd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-0.2081
eV/atom
Corrected total energy
-26.2003
eV
Raw total energy
-26.2003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.0771
Total magnetisation
0.0285
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

LaCd LaCd2

Computed at

2023-03-19 12:35:55.399974

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: agm005503418).

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 agm005503418
data_agm005503418
_cell_length_a     7.59556
_cell_length_b     7.59556
_cell_length_c     7.59556
_cell_angle_alpha  96.70837
_cell_angle_beta   96.70837
_cell_angle_gamma  140.02887
_cell_volume       264.55247
_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 0.31686 0.31686 1.00000
  La2 La 0.00000 0.68314 0.68314 1.00000
  La3 La 0.31686 0.00000 0.31686 1.00000
  La4 La 0.68314 0.00000 0.68314 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.34328 0.34328 0.68657 1.00000
  Cd3 Cd 0.34328 0.65672 0.00000 1.00000
  Cd4 Cd 0.65672 0.34328 0.00000 1.00000
  Cd5 Cd 0.65672 0.65672 0.31343 1.00000
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