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Pa3H9I2

Alexandria ALEX

Alex-ID: agm006201055 · Space group: P1 (#1)

Basic Information

Formula
Pa3H9I2
Alex-ID
agm006201055
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.74
ų
Cell a
9.8828
Å
Cell b
10.4080
Å
Cell c
7.3920
Å
α angle
49.18
°
β angle
160.96
°
γ angle
133.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3H9I2
I
2.00 · 14.3%
Pa
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-0.4011
eV/atom
Corrected total energy
-66.3695
eV
Raw total energy
-66.3695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
10.0571
Total magnetisation
3.8749
μB

Additional Information

Prototype ID

A2B3C9_505_spg1

Decomposition

PaH4 Pa(HI)2 PaH3

Computed at

2024-02-02 02:59:34

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: agm006201055).

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 agm006201055
data_agm006201055
_cell_length_a     9.88280
_cell_length_b     10.40802
_cell_length_c     7.39205
_cell_angle_alpha  49.17809
_cell_angle_beta   160.96440
_cell_angle_gamma  133.18800
_cell_volume       180.74129
_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
  I1 I 0.37094 0.78598 0.13427 1.00000
  I2 I 0.37758 0.20144 0.99709 1.00000
  Pa1 Pa 0.08345 0.57503 0.36832 1.00000
  Pa2 Pa 0.98308 0.94488 0.14708 1.00000
  Pa3 Pa 0.97754 0.35818 0.94399 1.00000
  H1 H 0.79849 0.63937 0.20503 1.00000
  H2 H 0.29991 0.14234 0.56500 1.00000
  H3 H 0.67548 0.07086 0.85422 1.00000
  H4 H 0.47967 0.78372 0.86634 1.00000
  H5 H 0.25959 0.86306 0.31188 1.00000
  H6 H 0.26895 0.23177 0.21568 1.00000
  H7 H 0.36653 0.48339 0.06053 1.00000
  H8 H 0.69156 0.43069 0.77512 1.00000
  H9 H 0.36724 0.48928 0.55544 1.00000
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