Navigation

HEAS Data Platform · Materials Science Database

LaH12Os3Pb2

Alexandria ALEX

Alex-ID: agm006699862 · Space group: R-3m (#166)

Basic Information

Formula
LaH12Os3Pb2
Alex-ID
agm006699862
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.49
ų
Cell a
6.3122
Å
Cell b
6.3122
Å
Cell c
6.3122
Å
α angle
61.92
°
β angle
61.92
°
γ angle
61.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH12Os3Pb2
La
1.00 · 5.6%
H
12.00 · 66.7%
Os
3.00 · 16.7%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2306
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-84.9133
eV
Raw total energy
-84.9133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

H6Pb LaH5Os Pb Os

Computed at

2024-02-23 11:58:26

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: agm006699862).

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 agm006699862
data_agm006699862
_cell_length_a     6.31218
_cell_length_b     6.31218
_cell_length_c     6.31218
_cell_angle_alpha  61.92399
_cell_angle_beta   61.92399
_cell_angle_gamma  61.92399
_cell_volume       185.49481
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.71848 0.13825 0.71848 1.00000
  H2 H 0.14243 0.54608 0.14243 1.00000
  H3 H 0.54608 0.14243 0.14243 1.00000
  H4 H 0.13825 0.71848 0.71848 1.00000
  H5 H 0.14243 0.14243 0.54608 1.00000
  H6 H 0.71848 0.71848 0.13825 1.00000
  H7 H 0.28152 0.86175 0.28152 1.00000
  H8 H 0.85757 0.45392 0.85757 1.00000
  H9 H 0.45392 0.85757 0.85757 1.00000
  H10 H 0.86175 0.28152 0.28152 1.00000
  H11 H 0.85757 0.85757 0.45392 1.00000
  H12 H 0.28152 0.28152 0.86175 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.38324 0.38324 0.38324 1.00000
  Pb2 Pb 0.61676 0.61676 0.61676 1.00000
Get direct link