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La2Cd5Pb

Alexandria ALEX

Alex-ID: agm005991282 · Space group: Cmcm (#63)

Basic Information

Formula
La2Cd5Pb
Alex-ID
agm005991282
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
437.24
ų
Cell a
4.8356
Å
Cell b
9.3471
Å
Cell c
10.0147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Cd5Pb
La
4.00 · 25.0%
Cd
10.00 · 62.5%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.3427
eV/atom
Corrected total energy
-41.8445
eV
Raw total energy
-41.8445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
8.9041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

La3(Cd2Pb)2 La13Cd58 LaCdPb

Computed at

2023-08-21 23:49:29

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: agm005991282).

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 agm005991282
data_agm005991282
_cell_length_a     4.83557
_cell_length_b     9.34706
_cell_length_c     10.01470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.99103
_cell_volume       437.24281
_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 0.80074 0.60148 0.75000 1.00000
  La2 La 0.19926 0.39852 0.25000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.18899 0.37798 0.89378 1.00000
  Cd2 Cd 0.81101 0.62202 0.10622 1.00000
  Cd3 Cd 0.18899 0.37798 0.60622 1.00000
  Cd4 Cd 0.81101 0.62202 0.39378 1.00000
  Cd5 Cd 0.34804 0.69608 0.97352 1.00000
  Cd6 Cd 0.65196 0.30392 0.02648 1.00000
  Cd7 Cd 0.34804 0.69608 0.52648 1.00000
  Cd8 Cd 0.65196 0.30392 0.47352 1.00000
  Cd9 Cd 0.60935 0.21871 0.75000 1.00000
  Cd10 Cd 0.39065 0.78129 0.25000 1.00000
  Pb1 Pb 0.45104 0.90207 0.75000 1.00000
  Pb2 Pb 0.54896 0.09793 0.25000 1.00000
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