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LaHOs2Pb

Alexandria ALEX

Alex-ID: agm007284524 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaHOs2Pb
Alex-ID
agm007284524
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
191.72
ų
Cell a
6.0473
Å
Cell b
6.0473
Å
Cell c
7.3753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHOs2Pb
La
2.00 · 20.0%
H
2.00 · 20.0%
Os
4.00 · 40.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.7472
eV/atom
Formation energy
0.3658
eV/atom
Corrected total energy
-65.0116
eV
Raw total energy
-65.0116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
7.9525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_26_spg63

Decomposition

La2H5 La2Pb5 La2H2Pb Os

Computed at

2024-05-29 09:43:50.479677

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: agm007284524).

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 agm007284524
data_agm007284524
_cell_length_a     6.04731
_cell_length_b     6.04731
_cell_length_c     7.37534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.69754
_cell_volume       191.72207
_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 0.06217 0.93783 0.25000 1.00000
  La2 La 0.93783 0.06217 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.35030 0.64970 0.41436 1.00000
  Os2 Os 0.64970 0.35030 0.58564 1.00000
  Os3 Os 0.35030 0.64970 0.08564 1.00000
  Os4 Os 0.64970 0.35030 0.91436 1.00000
  Pb1 Pb 0.76573 0.23427 0.25000 1.00000
  Pb2 Pb 0.23427 0.76573 0.75000 1.00000
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