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La5Cd4

Alexandria ALEX

Alex-ID: agm005503743 · Space group: I4/mmm (#139)

Basic Information

Formula
La5Cd4
Alex-ID
agm005503743
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
265.47
ų
Cell a
7.7562
Å
Cell b
7.7562
Å
Cell c
7.7562
Å
α angle
95.73
°
β angle
95.73
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Cd4
La
5.00 · 55.6%
Cd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.1630
eV/atom
Corrected total energy
-29.7984
eV
Raw total energy
-29.7984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

LaCd La

Computed at

2023-03-19 12:32:17.237236

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: agm005503743).

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 agm005503743
data_agm005503743
_cell_length_a     7.75622
_cell_length_b     7.75622
_cell_length_c     7.75622
_cell_angle_alpha  95.73200
_cell_angle_beta   95.73200
_cell_angle_gamma  143.15389
_cell_volume       265.46770
_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 0.00000 0.00000 1.00000
  La2 La 0.32873 0.32873 0.65745 1.00000
  La3 La 0.32873 0.67127 0.00000 1.00000
  La4 La 0.67127 0.32873 0.00000 1.00000
  La5 La 0.67127 0.67127 0.34255 1.00000
  Cd1 Cd 0.00000 0.34889 0.34889 1.00000
  Cd2 Cd 0.00000 0.65111 0.65111 1.00000
  Cd3 Cd 0.34889 0.00000 0.34889 1.00000
  Cd4 Cd 0.65111 0.00000 0.65111 1.00000
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