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Pa2HI5

Alexandria ALEX

Alex-ID: agm005996909 · Space group: Cmcm (#63)

Basic Information

Formula
Pa2HI5
Alex-ID
agm005996909
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
620.53
ų
Cell a
3.7713
Å
Cell b
8.3049
Å
Cell c
20.3440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2HI5
Pa
4.00 · 25.0%
H
2.00 · 12.5%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-0.7021
eV/atom
Corrected total energy
-71.2091
eV
Raw total energy
-71.2091
eV

Electronic Structure

Indirect band gap
0.1294
eV
Direct band gap
0.1889
eV
DOS at Fermi level
5.2555
Total magnetisation
8.0185
μB

Additional Information

Prototype ID

AB2C5_874_spg63

Decomposition

PaHI2 PaI3

Computed at

2023-07-10 13:58:59.469714

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: agm005996909).

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 agm005996909
data_agm005996909
_cell_length_a     3.77127
_cell_length_b     8.30488
_cell_length_c     20.34397
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  103.12355
_cell_volume       620.53177
_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 0.78808 0.57616 0.32635 1.00000
  Pa2 Pa 0.78808 0.57616 0.17365 1.00000
  Pa3 Pa 0.21192 0.42384 0.67365 1.00000
  Pa4 Pa 0.21192 0.42384 0.82635 1.00000
  H1 H 0.73696 0.47392 0.75000 1.00000
  H2 H 0.26304 0.52608 0.25000 1.00000
  I1 I 0.86084 0.72167 0.85894 1.00000
  I2 I 0.86084 0.72167 0.64106 1.00000
  I3 I 0.36262 0.72523 0.43499 1.00000
  I4 I 0.36262 0.72523 0.06501 1.00000
  I5 I 0.43012 0.86024 0.25000 1.00000
  I6 I 0.56988 0.13976 0.75000 1.00000
  I7 I 0.63738 0.27477 0.56501 1.00000
  I8 I 0.63738 0.27477 0.93499 1.00000
  I9 I 0.13916 0.27833 0.14106 1.00000
  I10 I 0.13916 0.27833 0.35894 1.00000
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