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Pa2H5Cl2

Alexandria ALEX

Alex-ID: agm007135809 · Space group: Imma (#74)

Basic Information

Formula
Pa2H5Cl2
Alex-ID
agm007135809
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
232.90
ų
Cell a
8.4576
Å
Cell b
8.4576
Å
Cell c
8.4576
Å
α angle
149.08
°
β angle
130.95
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2H5Cl2
Pa
4.00 · 22.2%
H
10.00 · 55.6%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3410
eV/atom
Formation energy
-0.6431
eV/atom
Corrected total energy
-86.9832
eV
Raw total energy
-86.9832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6374
Total magnetisation
5.7206
μB

Additional Information

Prototype ID

A2B2C5_1008_spg46

Decomposition

Pa(HCl)2 PaH3

Computed at

2024-01-27 16:56:13.920874

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: agm007135809).

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 agm007135809
data_agm007135809
_cell_length_a     8.45755
_cell_length_b     8.45755
_cell_length_c     8.45755
_cell_angle_alpha  149.08395
_cell_angle_beta   130.94587
_cell_angle_gamma  59.11833
_cell_volume       232.89670
_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 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Pa3 Pa 0.75816 0.25000 0.50816 1.00000
  Pa4 Pa 0.24184 0.75000 0.49184 1.00000
  H1 H 0.72564 0.22564 0.00000 1.00000
  H2 H 0.27436 0.27436 0.50000 1.00000
  H3 H 0.72564 0.72564 0.50000 1.00000
  H4 H 0.27436 0.77436 0.00000 1.00000
  H5 H 0.48458 0.12850 0.35608 1.00000
  H6 H 0.51542 0.87150 0.64392 1.00000
  H7 H 0.27243 0.62850 0.64392 1.00000
  H8 H 0.72757 0.37150 0.35608 1.00000
  H9 H 0.50000 0.00000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.71404 0.63092 0.08312 1.00000
  Cl2 Cl 0.28596 0.36908 0.91688 1.00000
  Cl3 Cl 0.04781 0.13092 0.91688 1.00000
  Cl4 Cl 0.95219 0.86908 0.08312 1.00000
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