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PaHSI

Alexandria ALEX

Alex-ID: agm005189790 · Space group: R3m (#160)

Basic Information

Formula
PaHSI
Alex-ID
agm005189790
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
100.84
ų
Cell a
3.9567
Å
Cell b
3.9567
Å
Cell c
7.7780
Å
α angle
90.10
°
β angle
104.63
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHSI
Pa
1.00 · 25.0%
H
1.00 · 25.0%
S
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-1.2718
eV/atom
Corrected total energy
-23.5031
eV
Raw total energy
-22.8396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.8982
Total magnetisation
1.0034
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

PaI5 Pa2HS3 Pa(HI)2 PaH4I5

Computed at

2022-07-10 12:52:37.706072

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: agm005189790).

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 agm005189790
data_agm005189790
_cell_length_a     3.95668
_cell_length_b     3.95668
_cell_length_c     7.77801
_cell_angle_alpha  90.10349
_cell_angle_beta   104.62846
_cell_angle_gamma  119.99919
_cell_volume       100.83678
_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 0.81838 0.27366 0.09204 1.00000
  H1 H 0.50224 0.61568 0.11793 1.00000
  S1 S 0.01806 0.87279 0.89085 1.00000
  I1 I 0.35344 0.04229 0.39573 1.00000
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