Pa(Hg2I3)2

Alexandria ALEX

Alex-ID: agm006102706 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula

Pa(Hg2I3)2

Alex-ID

agm006102706

Elements

Sites

Space group

P4/mnc (#128)

Crystal system

tetragonal

Volume

980.80

Å³

Cell a

8.7314

Cell b

8.7311

Cell c

12.8656

α angle

89.98

β angle

90.02

γ angle

90.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pa(Hg2I3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0602

eV/atom

Formation energy

-0.4591

eV/atom

Corrected total energy

-50.5861

Raw total energy

-50.5861

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

10.2657

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_101_spg128

Decomposition

HgI PaI5 Hg

Computed at

2023-10-05 17:39:08

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: agm006102706).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006102706
data_agm006102706
_cell_length_a     8.73137
_cell_length_b     8.73111
_cell_length_c     12.86555
_cell_angle_alpha  89.98145
_cell_angle_beta   90.02237
_cell_angle_gamma  90.01484
_cell_volume       980.79891
_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 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.37964 0.12057 0.25019 1.00000
  Hg2 Hg 0.12027 0.62022 0.74998 1.00000
  Hg3 Hg 0.62036 0.87943 0.74981 1.00000
  Hg4 Hg 0.87926 0.37927 0.75001 1.00000
  Hg5 Hg 0.37946 0.12030 0.75020 1.00000
  Hg6 Hg 0.12074 0.62073 0.24999 1.00000
  Hg7 Hg 0.87973 0.37978 0.25002 1.00000
  Hg8 Hg 0.62054 0.87970 0.24980 1.00000
  I1 I 0.28406 0.81898 0.50004 1.00000
  I2 I 0.78406 0.68112 0.99991 1.00000
  I3 I 0.68102 0.21601 0.00005 1.00000
  I4 I 0.18110 0.28415 0.50010 1.00000
  I5 I 0.00005 0.00017 0.26577 1.00000
  I6 I 0.50017 0.50007 0.23427 1.00000
  I7 I 0.31898 0.78399 0.99995 1.00000
  I8 I 0.99995 0.99983 0.73423 1.00000
  I9 I 0.21594 0.31888 0.00009 1.00000
  I10 I 0.49983 0.49993 0.76573 1.00000
  I11 I 0.81890 0.71585 0.49990 1.00000
  I12 I 0.71594 0.18102 0.49996 1.00000

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