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PuZn2AgH8

Alexandria ALEX

Alex-ID: agm007408530 · Space group: C2/m (#12)

Basic Information

Formula
PuZn2AgH8
Alex-ID
agm007408530
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.31
ų
Cell a
6.2718
Å
Cell b
3.4343
Å
Cell c
5.7666
Å
α angle
107.38
°
β angle
104.56
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn2AgH8
Pu
1.00 · 8.3%
Zn
2.00 · 16.7%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.0514
eV/atom
Corrected total energy
-46.2748
eV
Raw total energy
-46.2748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
4.2305
Total magnetisation
5.0004
μB

Additional Information

Prototype ID

ABC2D8_191_spg1

Decomposition

ZnAg2 ZnH2 H2 PuH3

Computed at

2024-07-09 21:56:25.941111

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: agm007408530).

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 agm007408530
data_agm007408530
_cell_length_a     6.27181
_cell_length_b     3.43430
_cell_length_c     5.76657
_cell_angle_alpha  107.37987
_cell_angle_beta   104.55565
_cell_angle_gamma  90.21301
_cell_volume       114.31446
_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 0.50000 0.00000 1.00000
  Zn1 Zn 0.71683 0.24442 0.48318 1.00000
  Zn2 Zn 0.28317 0.75558 0.51682 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.47098 0.12969 0.25914 1.00000
  H2 H 0.76037 0.70020 0.39573 1.00000
  H3 H 0.52902 0.87031 0.74086 1.00000
  H4 H 0.74861 0.05335 0.10323 1.00000
  H5 H 0.25139 0.94665 0.89677 1.00000
  H6 H 0.79587 0.39947 0.79512 1.00000
  H7 H 0.20413 0.60053 0.20488 1.00000
  H8 H 0.23963 0.29980 0.60427 1.00000
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