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Ga9Os2Pb

Alexandria ALEX

Alex-ID: agm044742622 · Space group: P6/mmm (#191)

Basic Information

Formula
Ga9Os2Pb
Alex-ID
agm044742622
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
221.34
ų
Cell a
8.4217
Å
Cell b
8.4217
Å
Cell c
3.6035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga9Os2Pb
Ga
9.00 · 75.0%
Os
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.0718
eV/atom
Corrected total energy
-54.2932
eV
Raw total energy
-54.2932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7438
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Ga Ga3Os Pb

Computed at

2025-05-19 15:54:21

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: agm044742622).

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 agm044742622
data_agm044742622
_cell_length_a     8.42172
_cell_length_b     8.42172
_cell_length_c     3.60346
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.33584
_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
  Ga1 Ga 0.80395 0.19605 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.39210 0.19605 0.50000 1.00000
  Ga5 Ga 0.19605 0.80395 0.50000 1.00000
  Ga6 Ga 0.19605 0.39210 0.50000 1.00000
  Ga7 Ga 0.60790 0.80395 0.50000 1.00000
  Ga8 Ga 0.00000 0.50000 0.00000 1.00000
  Ga9 Ga 0.80395 0.60790 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.00000 1.00000
  Os2 Os 0.33333 0.66667 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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