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PaHg3I8

Alexandria ALEX

Alex-ID: agm005997561 · Space group: C222 (#21)

Basic Information

Formula
PaHg3I8
Alex-ID
agm005997561
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
628.07
ų
Cell a
8.3859
Å
Cell b
8.3859
Å
Cell c
10.0573
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHg3I8
Pa
1.00 · 8.3%
Hg
3.00 · 25.0%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.4938
eV/atom
Corrected total energy
-28.9084
eV
Raw total energy
-28.9084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_11_spg21

Decomposition

HgI PaI5

Computed at

2023-09-08 03:28:18.031481

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: agm005997561).

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 agm005997561
data_agm005997561
_cell_length_a     8.38589
_cell_length_b     8.38589
_cell_length_c     10.05734
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00001
_cell_angle_gamma  117.37448
_cell_volume       628.06530
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.24859 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 1.00000 0.75141 1.00000
  I1 I 0.70776 0.29224 0.50000 1.00000
  I2 I 0.68615 0.31385 1.00000 1.00000
  I3 I 0.74152 0.74304 0.70617 1.00000
  I4 I 0.74304 0.74152 0.29383 1.00000
  I5 I 0.25696 0.25848 0.29383 1.00000
  I6 I 0.25848 0.25696 0.70617 1.00000
  I7 I 0.31385 0.68615 0.00000 1.00000
  I8 I 0.29224 0.70776 0.50000 1.00000
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