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La5Pb3

Alexandria ALEX

Alex-ID: agm007995035 · Space group: I4/mcm (#140)

Basic Information

Formula
La5Pb3
Alex-ID
agm007995035
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
544.95
ų
Cell a
9.4612
Å
Cell b
9.4612
Å
Cell c
9.4612
Å
α angle
125.18
°
β angle
125.18
°
γ angle
81.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pb3
La
10.00 · 62.5%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.5356
eV/atom
Corrected total energy
-80.0939
eV
Raw total energy
-80.0939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
18.7592
Total magnetisation
3.2519
μB

Additional Information

Prototype ID

A3B5_594_spg1

Decomposition

La5Pb3

Computed at

2024-03-17 08:03:54.285915

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: agm007995035).

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 agm007995035
data_agm007995035
_cell_length_a     9.46120
_cell_length_b     9.46120
_cell_length_c     9.46120
_cell_angle_alpha  125.17935
_cell_angle_beta   125.17935
_cell_angle_gamma  81.24117
_cell_volume       544.94947
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.68297 0.51183 0.50000 1.00000
  La4 La 0.01183 0.18297 0.50000 1.00000
  La5 La 0.51183 0.01183 0.82887 1.00000
  La6 La 0.18297 0.68297 0.17113 1.00000
  La7 La 0.31703 0.48817 0.50000 1.00000
  La8 La 0.98817 0.81703 0.50000 1.00000
  La9 La 0.48817 0.98817 0.17113 1.00000
  La10 La 0.81703 0.31703 0.82887 1.00000
  Pb1 Pb 0.25000 0.25000 0.00000 1.00000
  Pb2 Pb 0.75000 0.75000 0.00000 1.00000
  Pb3 Pb 0.36409 0.13591 0.50000 1.00000
  Pb4 Pb 0.63591 0.86409 0.50000 1.00000
  Pb5 Pb 0.13591 0.63591 0.77182 1.00000
  Pb6 Pb 0.86409 0.36409 0.22818 1.00000
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