In8(Hg5I2)3

Alexandria ALEX

Alex-ID: agm005581002 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

In8(Hg5I2)3

Alex-ID

agm005581002

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

1,048.51

Å³

Cell a

9.0440

Cell b

13.3283

Cell c

11.3733

α angle

57.68

β angle

66.53

γ angle

70.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

In8(Hg5I2)3

8.00 · 27.6%

15.00 · 51.7%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.0918

eV/atom

Formation energy

-0.0915

eV/atom

Corrected total energy

-39.5263

Raw total energy

-39.5263

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1020

DOS at Fermi level

5.3786

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B8C15_3_spg12

Decomposition

In Hg InI

Computed at

2023-06-09 04:59:46.426127

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: agm005581002).

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 agm005581002
data_agm005581002
_cell_length_a     9.04401
_cell_length_b     13.32831
_cell_length_c     11.37332
_cell_angle_alpha  57.68322
_cell_angle_beta   66.52983
_cell_angle_gamma  70.16154
_cell_volume       1048.51224
_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
  In1 In 0.62770 0.09492 0.13021 1.00000
  In2 In 0.37231 0.90508 0.86979 1.00000
  In3 In 0.13848 0.07114 0.65254 1.00000
  In4 In 0.14865 0.09266 0.13070 1.00000
  In5 In 0.86152 0.92886 0.34746 1.00000
  In6 In 0.85135 0.90733 0.86930 1.00000
  In7 In 0.13483 0.55344 0.17733 1.00000
  In8 In 0.86517 0.44656 0.82268 1.00000
  Hg1 Hg 0.94078 0.30043 0.41707 1.00000
  Hg2 Hg 0.05922 0.69957 0.58293 1.00000
  Hg3 Hg 0.28586 0.27601 0.15019 1.00000
  Hg4 Hg 0.34421 0.30207 0.41794 1.00000
  Hg5 Hg 0.71414 0.72400 0.84981 1.00000
  Hg6 Hg 0.65579 0.69793 0.58206 1.00000
  Hg7 Hg 0.37567 0.85438 0.39240 1.00000
  Hg8 Hg 0.62432 0.14562 0.60760 1.00000
  Hg9 Hg 0.50001 0.50000 1.00000 1.00000
  Hg10 Hg 0.00000 0.00000 0.50000 1.00000
  Hg11 Hg 0.50000 0.00000 1.00000 1.00000
  Hg12 Hg 0.00000 0.50000 0.50000 1.00000
  Hg13 Hg 0.50000 0.00000 0.50000 1.00000
  Hg14 Hg 0.00000 0.50000 0.00000 1.00000
  Hg15 Hg 0.00000 0.00000 1.00000 1.00000
  I1 I 0.78747 0.72344 0.19740 1.00000
  I2 I 0.21253 0.27656 0.80260 1.00000
  I3 I 0.78243 0.24969 0.18684 1.00000
  I4 I 0.21757 0.75031 0.81316 1.00000
  I5 I 0.70786 0.27665 0.80213 1.00000
  I6 I 0.29214 0.72335 0.19787 1.00000

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