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Hg2PI

Alexandria ALEX

Alex-ID: agm073753849 · Space group: P6_222 (#180)

Basic Information

Formula
Hg2PI
Alex-ID
agm073753849
Elements
3
Sites
12
Space group
P6_222 (#180)
Crystal system
hexagonal
Volume
462.40
ų
Cell a
7.8067
Å
Cell b
7.8067
Å
Cell c
8.7610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2PI
Hg
6.00 · 50.0%
P
3.00 · 25.0%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.0677
eV/atom
Corrected total energy
-23.8578
eV
Raw total energy
-23.8578
eV

Electronic Structure

Indirect band gap
0.9850
eV
Direct band gap
1.2361
eV
DOS at Fermi level
-0.0301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_171_spg152

Decomposition

Hg P HgI

Computed at

2024-12-29 21:21:14

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: agm073753849).

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 agm073753849
data_agm073753849
_cell_length_a     7.80672
_cell_length_b     7.80672
_cell_length_c     8.76101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       462.40374
_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
  Hg1 Hg 0.23461 0.46912 0.90662 1.00000
  Hg2 Hg 0.53088 0.76549 0.57329 1.00000
  Hg3 Hg 0.23451 0.76539 0.23996 1.00000
  Hg4 Hg 0.76539 0.53088 0.90662 1.00000
  Hg5 Hg 0.46912 0.23451 0.57329 1.00000
  Hg6 Hg 0.76549 0.23461 0.23996 1.00000
  P1 P 0.50000 0.50000 0.73987 1.00000
  P2 P 0.50000 0.00000 0.40654 1.00000
  P3 P 0.00000 0.50000 0.07321 1.00000
  I1 I 0.50000 0.50000 0.23947 1.00000
  I2 I 0.50000 0.00000 0.90614 1.00000
  I3 I 0.00000 0.50000 0.57281 1.00000
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