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Pa4Ga16Os3

Alexandria ALEX

Alex-ID: agm008243793 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pa4Ga16Os3
Alex-ID
agm008243793
Elements
3
Sites
23
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
427.05
ų
Cell a
6.2042
Å
Cell b
6.2042
Å
Cell c
11.0945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Ga16Os3
Pa
4.00 · 17.4%
Ga
16.00 · 69.6%
Os
3.00 · 13.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.3770
eV/atom
Corrected total energy
-128.8238
eV
Raw total energy
-128.8238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C16_6_spg123

Decomposition

Pa4Ga12Os PaGa5Os PaGa3Os

Computed at

2024-04-07 00:17:58

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: agm008243793).

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 agm008243793
data_agm008243793
_cell_length_a     6.20420
_cell_length_b     6.20420
_cell_length_c     11.09446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.04936
_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
  Pa1 Pa 0.50000 0.00000 0.80394 1.00000
  Pa2 Pa 0.00000 0.50000 0.19606 1.00000
  Pa3 Pa 0.00000 0.50000 0.80394 1.00000
  Pa4 Pa 0.50000 0.00000 0.19606 1.00000
  Ga1 Ga 0.00000 0.00000 0.77361 1.00000
  Ga2 Ga 0.28774 0.28774 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.80107 1.00000
  Ga4 Ga 0.71226 0.28774 0.00000 1.00000
  Ga5 Ga 0.50000 0.50000 0.19893 1.00000
  Ga6 Ga 0.71226 0.71226 0.00000 1.00000
  Ga7 Ga 0.00000 0.00000 0.22639 1.00000
  Ga8 Ga 0.75065 0.75065 0.61905 1.00000
  Ga9 Ga 0.75065 0.24935 0.38095 1.00000
  Ga10 Ga 0.24935 0.24935 0.61905 1.00000
  Ga11 Ga 0.24935 0.75065 0.38095 1.00000
  Ga12 Ga 0.28774 0.71226 0.00000 1.00000
  Ga13 Ga 0.75065 0.75065 0.38095 1.00000
  Ga14 Ga 0.75065 0.24935 0.61905 1.00000
  Ga15 Ga 0.24935 0.24935 0.38095 1.00000
  Ga16 Ga 0.24935 0.75065 0.61905 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.50000 0.00000 0.50000 1.00000
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