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La3(CdPd2)2

Alexandria ALEX

Alex-ID: agm005647401 · Space group: C2/m (#12)

Basic Information

Formula
La3(CdPd2)2
Alex-ID
agm005647401
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.49
ų
Cell a
4.3083
Å
Cell b
6.5613
Å
Cell c
9.2139
Å
α angle
116.66
°
β angle
90.00
°
γ angle
109.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(CdPd2)2
La
3.00 · 33.3%
Cd
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.7025
eV/atom
Corrected total energy
-43.7229
eV
Raw total energy
-43.7229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

LaCdPd La2CdPd2 La6Cd4Pd13

Computed at

2023-06-27 21:46:16.332373

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: agm005647401).

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 agm005647401
data_agm005647401
_cell_length_a     4.30835
_cell_length_b     6.56131
_cell_length_c     9.21393
_cell_angle_alpha  116.66391
_cell_angle_beta   90.00000
_cell_angle_gamma  109.16650
_cell_volume       216.48682
_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 0.63684 0.27369 0.70064 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.36316 0.72631 0.29936 1.00000
  Cd1 Cd 0.66915 0.33829 0.33965 1.00000
  Cd2 Cd 0.33085 0.66171 0.66035 1.00000
  Pd1 Pd 0.70465 0.40930 0.06138 1.00000
  Pd2 Pd 0.29535 0.59070 0.93862 1.00000
  Pd3 Pd 0.93534 0.87068 0.58850 1.00000
  Pd4 Pd 0.06466 0.12932 0.41150 1.00000
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