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PaHI6

Alexandria ALEX

Alex-ID: agm007359267 · Space group: P-1 (#2)

Basic Information

Formula
PaHI6
Alex-ID
agm007359267
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
395.15
ų
Cell a
7.8215
Å
Cell b
7.8705
Å
Cell c
8.1196
Å
α angle
68.57
°
β angle
71.46
°
γ angle
59.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHI6
Pa
1.00 · 12.5%
H
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.6917
eV/atom
Corrected total energy
-27.5730
eV
Raw total energy
-27.5730
eV

Electronic Structure

Indirect band gap
1.3007
eV
Direct band gap
1.3115
eV
DOS at Fermi level
-0.0029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_241_spg2

Decomposition

PaHI6

Computed at

2025-02-05 10:10:48

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: agm007359267).

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 agm007359267
data_agm007359267
_cell_length_a     7.82150
_cell_length_b     7.87048
_cell_length_c     8.11965
_cell_angle_alpha  68.56704
_cell_angle_beta   71.46247
_cell_angle_gamma  59.43662
_cell_volume       395.14983
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  I1 I 0.68218 0.39464 0.79890 1.00000
  I2 I 0.31704 0.09330 0.74533 1.00000
  I3 I 0.01863 0.77930 0.77068 1.00000
  I4 I 0.68296 0.90670 0.25467 1.00000
  I5 I 0.31782 0.60536 0.20110 1.00000
  I6 I 0.98137 0.22070 0.22932 1.00000
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