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La2Cd

Alexandria ALEX

Alex-ID: agm005442648 · Space group: C2/m (#12)

Basic Information

Formula
La2Cd
Alex-ID
agm005442648
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.97
ų
Cell a
6.9825
Å
Cell b
6.9825
Å
Cell c
7.8318
Å
α angle
74.31
°
β angle
74.31
°
γ angle
32.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Cd
La
4.00 · 66.7%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.2068
eV/atom
Corrected total energy
-22.7979
eV
Raw total energy
-22.7979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.4714
Total magnetisation
0.8238
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

LaCd La

Computed at

2023-03-19 08:30:24.283431

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: agm005442648).

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 agm005442648
data_agm005442648
_cell_length_a     6.98255
_cell_length_b     6.98255
_cell_length_c     7.83180
_cell_angle_alpha  74.30681
_cell_angle_beta   74.30681
_cell_angle_gamma  32.33531
_cell_volume       195.97297
_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 0.35580 0.35580 0.56093 1.00000
  La2 La 0.66240 0.66240 0.90849 1.00000
  La3 La 0.33760 0.33760 0.09151 1.00000
  La4 La 0.64420 0.64420 0.43907 1.00000
  Cd1 Cd 0.98928 0.98928 0.77338 1.00000
  Cd2 Cd 0.01072 0.01072 0.22662 1.00000
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