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CaLa5Pb6

Alexandria ALEX

Alex-ID: agm006116632 · Space group: P2/m (#10)

Basic Information

Formula
CaLa5Pb6
Alex-ID
agm006116632
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
377.96
ų
Cell a
5.9413
Å
Cell b
7.3504
Å
Cell c
9.9541
Å
α angle
90.00
°
β angle
60.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa5Pb6
Pb
6.00 · 50.0%
Ca
1.00 · 8.3%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.5709
eV/atom
Corrected total energy
-55.7403
eV
Raw total energy
-55.7403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_74_spg10

Decomposition

LaPb LaPb2 Ca3(LaPb2)2

Computed at

2023-09-16 15:36:27.105682

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: agm006116632).

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 agm006116632
data_agm006116632
_cell_length_a     5.94126
_cell_length_b     7.35044
_cell_length_c     9.95413
_cell_angle_alpha  89.99993
_cell_angle_beta   60.39706
_cell_angle_gamma  89.99993
_cell_volume       377.96351
_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
  Pb1 Pb 0.84601 0.75293 0.32700 1.00000
  Pb2 Pb 0.84600 0.24707 0.32700 1.00000
  Pb3 Pb 0.50000 0.24438 1.00000 1.00000
  Pb4 Pb 0.50000 0.75562 0.00000 1.00000
  Pb5 Pb 0.15400 0.75293 0.67300 1.00000
  Pb6 Pb 0.15399 0.24707 0.67300 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  La1 La 0.66330 0.50000 0.66494 1.00000
  La2 La 0.34198 1.00000 0.33487 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.65802 0.00000 0.66513 1.00000
  La5 La 0.33670 0.50000 0.33506 1.00000
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