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La3H3Pb

Alexandria ALEX

Alex-ID: agm005404540 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
La3H3Pb
Alex-ID
agm005404540
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
298.86
ų
Cell a
6.6858
Å
Cell b
6.6858
Å
Cell c
6.6858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3H3Pb
Pb
2.00 · 14.3%
H
6.00 · 42.9%
La
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.5964
eV/atom
Corrected total energy
-64.7688
eV
Raw total energy
-64.7688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0594
Total magnetisation
1.7176
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

La2HPb LaH2

Computed at

2022-10-04 05:14:04

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: agm005404540).

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 agm005404540
data_agm005404540
_cell_length_a     6.68581
_cell_length_b     6.68581
_cell_length_c     6.68581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.85583
_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 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
  La1 La 0.00000 0.25000 0.50000 1.00000
  La2 La 0.00000 0.75000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.75000 1.00000
  La4 La 0.75000 0.50000 0.00000 1.00000
  La5 La 0.50000 0.00000 0.25000 1.00000
  La6 La 0.25000 0.50000 0.00000 1.00000
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