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La5BPb3

Alexandria ALEX

Alex-ID: agm005264853 · Space group: P6_3/mcm (#193)

Basic Information

Formula
La5BPb3
Alex-ID
agm005264853
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
571.66
ų
Cell a
9.7666
Å
Cell b
9.7666
Å
Cell c
6.9203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5BPb3
La
10.00 · 55.6%
B
2.00 · 11.1%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.4522
eV/atom
Corrected total energy
-93.0180
eV
Raw total energy
-93.0180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9700
Total magnetisation
1.3572
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

La5Pb3 LaB4 La4Pb3

Computed at

2023-05-07 12:23:45.866702

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: agm005264853).

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 agm005264853
data_agm005264853
_cell_length_a     9.76658
_cell_length_b     9.76658
_cell_length_c     6.92032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       571.66498
_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 0.66667 0.33333 0.00000 1.00000
  La2 La 0.33333 0.66667 0.00000 1.00000
  La3 La 0.33333 0.66667 0.50000 1.00000
  La4 La 0.66667 0.33333 0.50000 1.00000
  La5 La 0.77682 0.77682 0.75000 1.00000
  La6 La 0.22318 0.00000 0.75000 1.00000
  La7 La 0.00000 0.22318 0.75000 1.00000
  La8 La 0.22318 0.22318 0.25000 1.00000
  La9 La 0.77682 0.00000 0.25000 1.00000
  La10 La 0.00000 0.77682 0.25000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.40676 0.40676 0.75000 1.00000
  Pb2 Pb 0.59324 0.00000 0.75000 1.00000
  Pb3 Pb 0.00000 0.59324 0.75000 1.00000
  Pb4 Pb 0.59324 0.59324 0.25000 1.00000
  Pb5 Pb 0.40676 0.00000 0.25000 1.00000
  Pb6 Pb 0.00000 0.40676 0.25000 1.00000
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