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Pa2H2I7

Alexandria ALEX

Alex-ID: agm006338089 · Space group: P1 (#1)

Basic Information

Formula
Pa2H2I7
Alex-ID
agm006338089
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
531.79
ų
Cell a
7.3410
Å
Cell b
7.3545
Å
Cell c
11.4715
Å
α angle
98.30
°
β angle
86.55
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2H2I7
Pa
2.00 · 18.2%
H
2.00 · 18.2%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3989
eV/atom
Formation energy
-0.4339
eV/atom
Corrected total energy
-41.1011
eV
Raw total energy
-41.1011
eV

Electronic Structure

Indirect band gap
0.0759
eV
Direct band gap
0.0759
eV
DOS at Fermi level
6.4630
Total magnetisation
5.0005
μB

Additional Information

Prototype ID

A2B2C7_131_spg12

Decomposition

Pa(HI)2 PaI5

Computed at

2024-06-04 05:04:04.305661

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: agm006338089).

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 agm006338089
data_agm006338089
_cell_length_a     7.34098
_cell_length_b     7.35449
_cell_length_c     11.47146
_cell_angle_alpha  98.30067
_cell_angle_beta   86.55195
_cell_angle_gamma  119.79467
_cell_volume       531.78656
_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 0.35573 0.66560 0.49817 1.00000
  Pa2 Pa 0.68539 0.33400 0.49834 1.00000
  H1 H 0.01547 0.72089 0.91923 1.00000
  H2 H 0.85934 0.08595 0.10786 1.00000
  I1 I 0.36044 0.03865 0.66611 1.00000
  I2 I 0.35282 0.29574 0.32794 1.00000
  I3 I 0.68494 0.96076 0.33111 1.00000
  I4 I 0.68961 0.70375 0.66774 1.00000
  I5 I 0.95397 0.19640 0.98784 1.00000
  I6 I 0.01687 0.62745 0.33231 1.00000
  I7 I 0.02542 0.37080 0.66335 1.00000
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