Navigation

HEAS Data Platform · Materials Science Database

PuGa4Os

Alexandria ALEX

Alex-ID: agm003748601 · Space group: Pmma (#51)

Basic Information

Formula
PuGa4Os
Alex-ID
agm003748601
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
220.34
ų
Cell a
4.1394
Å
Cell b
6.9146
Å
Cell c
7.6983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGa4Os
Pu
2.00 · 16.7%
Ga
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.3094
eV/atom
Corrected total energy
-79.0711
eV
Raw total energy
-79.0711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
17.8357
Total magnetisation
10.0111
μB

Additional Information

Prototype ID

ABC4_6_spg51

Decomposition

Pu4Ga16Os3 Os

Computed at

2022-04-18 12:23:54.059408

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: agm003748601).

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 agm003748601
data_agm003748601
_cell_length_a     4.13935
_cell_length_b     6.91457
_cell_length_c     7.69828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.33889
_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 0.00000 0.62947 0.75000 1.00000
  Pu2 Pu 0.00000 0.37053 0.25000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.94934 0.75000 1.00000
  Ga4 Ga 0.50000 0.05066 0.25000 1.00000
  Ga5 Ga 0.50000 0.67774 0.06381 1.00000
  Ga6 Ga 0.50000 0.32226 0.93619 1.00000
  Ga7 Ga 0.50000 0.67774 0.43619 1.00000
  Ga8 Ga 0.50000 0.32226 0.56381 1.00000
  Os1 Os 0.00000 0.21061 0.75000 1.00000
  Os2 Os 0.00000 0.78939 0.25000 1.00000
Get direct link