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Pu4Ga16Os3

Alexandria ALEX

Alex-ID: agm005585656 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu4Ga16Os3
Alex-ID
agm005585656
Elements
3
Sites
23
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
427.09
ų
Cell a
6.1711
Å
Cell b
6.1711
Å
Cell c
11.2148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ga16Os3
Pu
4.00 · 17.4%
Ga
16.00 · 69.6%
Os
3.00 · 13.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3475
eV/atom
Corrected total energy
-147.5137
eV
Raw total energy
-147.5137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.9567
Total magnetisation
20.7998
μB

Additional Information

Prototype ID

A3B4C16_6_spg123

Decomposition

Pu4Ga16Os3

Computed at

2023-06-09 02:16:08.543935

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: agm005585656).

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 agm005585656
data_agm005585656
_cell_length_a     6.17108
_cell_length_b     6.17107
_cell_length_c     11.21485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.08559
_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
  Pu1 Pu 0.50000 0.00000 0.80962 1.00000
  Pu2 Pu 0.00000 0.50000 0.19038 1.00000
  Pu3 Pu 0.00000 0.50000 0.80962 1.00000
  Pu4 Pu 0.50000 0.00000 0.19038 1.00000
  Ga1 Ga 0.00000 0.00000 0.77823 1.00000
  Ga2 Ga 0.28611 0.28611 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.79804 1.00000
  Ga4 Ga 0.71389 0.28611 0.00000 1.00000
  Ga5 Ga 0.50000 0.50000 0.20196 1.00000
  Ga6 Ga 0.71389 0.71389 0.00000 1.00000
  Ga7 Ga 0.00000 0.00000 0.22177 1.00000
  Ga8 Ga 0.74999 0.74999 0.62071 1.00000
  Ga9 Ga 0.74999 0.25001 0.37929 1.00000
  Ga10 Ga 0.25001 0.25001 0.62071 1.00000
  Ga11 Ga 0.25001 0.74999 0.37929 1.00000
  Ga12 Ga 0.28611 0.71389 0.00000 1.00000
  Ga13 Ga 0.74999 0.74999 0.37929 1.00000
  Ga14 Ga 0.74999 0.25001 0.62071 1.00000
  Ga15 Ga 0.25001 0.25001 0.37929 1.00000
  Ga16 Ga 0.25001 0.74999 0.62071 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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