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Pa2AgH7

Alexandria ALEX

Alex-ID: agm006200567 · Space group: R-3m (#166)

Basic Information

Formula
Pa2AgH7
Alex-ID
agm006200567
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.91
ų
Cell a
3.6031
Å
Cell b
3.6026
Å
Cell c
9.4695
Å
α angle
100.78
°
β angle
79.15
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AgH7
H
7.00 · 70.0%
Pa
2.00 · 20.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-0.2218
eV/atom
Corrected total energy
-46.7450
eV
Raw total energy
-46.7450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.9091
Total magnetisation
0.2755
μB

Additional Information

Prototype ID

AB2C7_975_spg12

Decomposition

PaH4 Ag PaH3

Computed at

2023-10-15 17:38:12

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: agm006200567).

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 agm006200567
data_agm006200567
_cell_length_a     3.60306
_cell_length_b     3.60258
_cell_length_c     9.46950
_cell_angle_alpha  100.78073
_cell_angle_beta   79.14575
_cell_angle_gamma  120.00777
_cell_volume       103.91164
_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
  H1 H 0.18072 0.14454 0.37501 1.00000
  H2 H 0.76576 0.56695 0.61862 1.00000
  H3 H 0.08842 0.24391 0.65074 1.00000
  H4 H 0.25211 0.07450 0.15981 1.00000
  H5 H 0.47323 0.85571 0.49682 1.00000
  H6 H 0.85806 0.46757 0.34290 1.00000
  H7 H 0.69437 0.63698 0.83382 1.00000
  Pa1 Pa 0.39743 0.93424 0.72417 1.00000
  Pa2 Pa 0.54905 0.77724 0.26946 1.00000
  Ag1 Ag 0.97324 0.35574 0.99682 1.00000
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