Navigation

HEAS Data Platform · Materials Science Database

PuGe(H3Os)2

Alexandria ALEX

Alex-ID: agm007906408 · Space group: C2/c (#15)

Basic Information

Formula
PuGe(H3Os)2
Alex-ID
agm007906408
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.13
ų
Cell a
6.5690
Å
Cell b
6.5690
Å
Cell c
5.4949
Å
α angle
76.65
°
β angle
76.65
°
γ angle
110.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGe(H3Os)2
Pu
2.00 · 10.0%
Ge
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.0811
eV/atom
Corrected total energy
-123.3162
eV
Raw total energy
-123.3162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
26.4437
Total magnetisation
10.8448
μB

Additional Information

Prototype ID

ABC2D6_824_spg15

Decomposition

Ge2Os GeH8 PuH5Os Os

Computed at

2024-07-09 20:33:33.945271

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: agm007906408).

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 agm007906408
data_agm007906408
_cell_length_a     6.56897
_cell_length_b     6.56897
_cell_length_c     5.49490
_cell_angle_alpha  76.65008
_cell_angle_beta   76.65008
_cell_angle_gamma  110.46006
_cell_volume       203.13157
_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 0.85887 0.14113 0.25000 1.00000
  Pu2 Pu 0.14113 0.85887 0.75000 1.00000
  Ge1 Ge 0.30544 0.69456 0.25000 1.00000
  Ge2 Ge 0.69456 0.30544 0.75000 1.00000
  H1 H 0.47901 0.10912 0.35867 1.00000
  H2 H 0.89088 0.52099 0.14133 1.00000
  H3 H 0.52099 0.89088 0.64133 1.00000
  H4 H 0.10912 0.47901 0.85867 1.00000
  H5 H 0.19365 0.20439 0.37952 1.00000
  H6 H 0.79561 0.80635 0.12048 1.00000
  H7 H 0.80635 0.79561 0.62048 1.00000
  H8 H 0.20439 0.19365 0.87952 1.00000
  H9 H 0.49764 0.38105 0.06334 1.00000
  H10 H 0.61895 0.50236 0.43666 1.00000
  H11 H 0.50236 0.61895 0.93666 1.00000
  H12 H 0.38105 0.49764 0.56334 1.00000
  Os1 Os 0.10152 0.33912 0.64189 1.00000
  Os2 Os 0.66088 0.89848 0.85811 1.00000
  Os3 Os 0.89848 0.66088 0.35811 1.00000
  Os4 Os 0.33912 0.10152 0.14189 1.00000
Get direct link