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PaH9

Alexandria ALEX

Alex-ID: agm006199526 · Space group: C2/m (#12)

Basic Information

Formula
PaH9
Alex-ID
agm006199526
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
68.74
ų
Cell a
3.9606
Å
Cell b
3.9607
Å
Cell c
4.4034
Å
α angle
86.31
°
β angle
86.35
°
γ angle
92.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaH9
Pa
1.00 · 10.0%
H
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.1026
eV/atom
Corrected total energy
-39.6823
eV
Raw total energy
-39.6823
eV

Electronic Structure

Indirect band gap
1.5478
eV
Direct band gap
1.6420
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_262_spg12

Decomposition

PaH4 H2

Computed at

2025-06-13 15:36:10

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: agm006199526).

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 agm006199526
data_agm006199526
_cell_length_a     3.96061
_cell_length_b     3.96071
_cell_length_c     4.40339
_cell_angle_alpha  86.31082
_cell_angle_beta   86.35262
_cell_angle_gamma  92.08779
_cell_volume       68.73553
_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 0.55855 0.25899 0.12675 1.00000
  H1 H 0.67717 0.75660 0.31089 1.00000
  H2 H 0.06083 0.14106 0.94232 1.00000
  H3 H 0.05574 0.37530 0.31163 1.00000
  H4 H 0.83559 0.67651 0.82760 1.00000
  H5 H 0.28394 0.84072 0.42670 1.00000
  H6 H 0.14154 0.98100 0.42577 1.00000
  H7 H 0.44146 0.76186 0.94227 1.00000
  H8 H 0.97623 0.53445 0.82690 1.00000
  H9 H 0.55818 0.25929 0.62678 1.00000
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