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LaCd

Alexandria ALEX

Alex-ID: agm005497191 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LaCd
Alex-ID
agm005497191
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
233.74
ų
Cell a
5.0025
Å
Cell b
5.0025
Å
Cell c
10.7849
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCd
La
4.00 · 50.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.1899
eV/atom
Corrected total energy
-24.9233
eV
Raw total energy
-24.9233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8254
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

LaCd

Computed at

2023-03-18 17:15:37.361930

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: agm005497191).

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 agm005497191
data_agm005497191
_cell_length_a     5.00253
_cell_length_b     5.00253
_cell_length_c     10.78486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       233.73574
_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 0.33333 0.66667 0.91716 1.00000
  La2 La 0.66667 0.33333 0.41716 1.00000
  La3 La 0.66667 0.33333 0.08284 1.00000
  La4 La 0.33333 0.66667 0.58284 1.00000
  Cd1 Cd 0.00000 0.00000 0.75000 1.00000
  Cd2 Cd 0.00000 0.00000 0.25000 1.00000
  Cd3 Cd 0.33333 0.66667 0.25000 1.00000
  Cd4 Cd 0.66667 0.33333 0.75000 1.00000
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