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Pa2HgI6

Alexandria ALEX

Alex-ID: agm005690452 · Space group: Imma (#74)

Basic Information

Formula
Pa2HgI6
Alex-ID
agm005690452
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
872.38
ų
Cell a
5.4392
Å
Cell b
13.1303
Å
Cell c
13.1303
Å
α angle
74.48
°
β angle
101.96
°
γ angle
101.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2HgI6
Pa
4.00 · 22.2%
Hg
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.6887
eV/atom
Corrected total energy
-69.7139
eV
Raw total energy
-69.7139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
25.5397
Total magnetisation
8.0439
μB

Additional Information

Prototype ID

AB2C6_2730_spg74

Decomposition

Hg PaI3

Computed at

2023-07-12 20:03:08.649268

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: agm005690452).

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 agm005690452
data_agm005690452
_cell_length_a     5.43917
_cell_length_b     13.13029
_cell_length_c     13.13029
_cell_angle_alpha  74.48021
_cell_angle_beta   101.96304
_cell_angle_gamma  101.96304
_cell_volume       872.38172
_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 0.49552 0.65617 0.83523 1.00000
  Pa2 Pa 0.00448 0.16477 0.34383 1.00000
  Pa3 Pa 0.50448 0.34383 0.16477 1.00000
  Pa4 Pa 0.99552 0.83523 0.65617 1.00000
  Hg1 Hg 0.25000 0.06883 0.93117 1.00000
  Hg2 Hg 0.75000 0.93117 0.06883 1.00000
  I1 I 0.90364 0.57699 0.73081 1.00000
  I2 I 0.59636 0.26919 0.42301 1.00000
  I3 I 0.09636 0.42301 0.26919 1.00000
  I4 I 0.40364 0.73081 0.57699 1.00000
  I5 I 0.90341 0.90584 0.40112 1.00000
  I6 I 0.59659 0.59888 0.09416 1.00000
  I7 I 0.09659 0.09416 0.59888 1.00000
  I8 I 0.40341 0.40112 0.90584 1.00000
  I9 I 0.08603 0.75901 0.91327 1.00000
  I10 I 0.41397 0.08673 0.24099 1.00000
  I11 I 0.91397 0.24099 0.08673 1.00000
  I12 I 0.58603 0.91327 0.75901 1.00000
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