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Pa(AgH3)2

Alexandria ALEX

Alex-ID: agm097087045 · Space group: P1 (#1)

Basic Information

Formula
Pa(AgH3)2
Alex-ID
agm097087045
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
92.58
ų
Cell a
3.3974
Å
Cell b
3.3219
Å
Cell c
8.3261
Å
α angle
80.61
°
β angle
87.67
°
γ angle
91.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(AgH3)2
Pa
1.00 · 11.1%
Ag
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.0775
eV/atom
Corrected total energy
-35.3368
eV
Raw total energy
-35.3368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
3.5085
Total magnetisation
-0.5996
μB

Additional Information

Prototype ID

AB2C6_129_spg123

Decomposition

PaH4 H2 Ag

Computed at

2025-04-06 23:33:04

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: agm097087045).

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 agm097087045
data_agm097087045
_cell_length_a     3.39745
_cell_length_b     3.32188
_cell_length_c     8.32605
_cell_angle_alpha  80.60946
_cell_angle_beta   87.67163
_cell_angle_gamma  91.43038
_cell_volume       92.58371
_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 0.47460 0.59872 0.19626 1.00000
  Ag1 Ag 0.01346 0.23085 0.87024 1.00000
  Ag2 Ag 0.11822 0.85626 0.56414 1.00000
  H1 H 0.99491 0.67215 0.01394 1.00000
  H2 H 0.95747 0.53900 0.35770 1.00000
  H3 H 0.97185 0.09775 0.20309 1.00000
  H4 H 0.99555 0.31695 0.65281 1.00000
  H5 H 0.47896 0.01402 0.38401 1.00000
  H6 H 0.49497 0.17430 0.00781 1.00000
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