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La3HPb2

Alexandria ALEX

Alex-ID: agm003418306 · Space group: C2/c (#15)

Basic Information

Formula
La3HPb2
Alex-ID
agm003418306
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
358.92
ų
Cell a
6.6716
Å
Cell b
9.1223
Å
Cell c
6.9653
Å
α angle
103.41
°
β angle
118.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3HPb2
La
6.00 · 50.0%
H
2.00 · 16.7%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.5407
eV/atom
Corrected total energy
-57.3657
eV
Raw total energy
-57.3657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1335
eV
DOS at Fermi level
8.4993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1093_spg15

Decomposition

La2H2Pb La4Pb3

Computed at

2022-02-13 08:36:16.222218

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: agm003418306).

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 agm003418306
data_agm003418306
_cell_length_a     6.67159
_cell_length_b     9.12231
_cell_length_c     6.96529
_cell_angle_alpha  103.40556
_cell_angle_beta   118.61469
_cell_angle_gamma  90.00000
_cell_volume       358.92047
_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 0.34781 0.25000 0.00000 1.00000
  La2 La 0.65219 0.75000 1.00000 1.00000
  La3 La 0.02158 0.15433 0.28918 1.00000
  La4 La 0.73239 0.34567 0.71082 1.00000
  La5 La 0.26761 0.65433 0.28918 1.00000
  La6 La 0.97842 0.84567 0.71082 1.00000
  H1 H 0.99576 0.75000 1.00000 1.00000
  H2 H 0.00424 0.25000 0.00000 1.00000
  Pb1 Pb 0.77476 0.50670 0.29334 1.00000
  Pb2 Pb 0.51859 0.00670 0.29334 1.00000
  Pb3 Pb 0.48141 0.99330 0.70666 1.00000
  Pb4 Pb 0.22524 0.49330 0.70666 1.00000
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