In5(GaHg3)2

Alexandria ALEX

Alex-ID: agm005656225 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

In5(GaHg3)2

Alex-ID

agm005656225

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

678.43

Å³

Cell a

4.1635

Cell b

11.3008

Cell c

14.4326

α angle

90.00

β angle

90.00

γ angle

87.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

In5(GaHg3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0832

eV/atom

Formation energy

0.0832

eV/atom

Corrected total energy

-41.9814

Raw total energy

-41.9814

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.1195

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_56_spg55

Decomposition

In Ga Hg

Computed at

2023-06-20 01:13:47.067510

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: agm005656225).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005656225
data_agm005656225
_cell_length_a     4.16352
_cell_length_b     11.30077
_cell_length_c     14.43256
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  87.52140
_cell_volume       678.43091
_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 0.49771 0.35356 0.43625 1.00000
  In2 In 0.50229 0.64644 0.56375 1.00000
  In3 In 0.49771 0.85356 0.06375 1.00000
  In4 In 0.50229 0.14644 0.93625 1.00000
  In5 In 0.50566 0.55209 0.24265 1.00000
  In6 In 0.49434 0.44791 0.75735 1.00000
  In7 In 0.50566 0.05209 0.25735 1.00000
  In8 In 0.49434 0.94791 0.74265 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.01073 0.34800 0.27111 1.00000
  Ga2 Ga 0.98927 0.65200 0.72889 1.00000
  Ga3 Ga 0.01073 0.84800 0.22889 1.00000
  Ga4 Ga 0.98927 0.15200 0.77111 1.00000
  Hg1 Hg 0.99368 0.14732 0.39953 1.00000
  Hg2 Hg 0.00632 0.85268 0.60047 1.00000
  Hg3 Hg 0.99368 0.64732 0.10047 1.00000
  Hg4 Hg 0.00632 0.35268 0.89953 1.00000
  Hg5 Hg 0.50776 0.29390 0.13460 1.00000
  Hg6 Hg 0.49224 0.70610 0.86540 1.00000
  Hg7 Hg 0.50776 0.79390 0.36540 1.00000
  Hg8 Hg 0.49224 0.20610 0.63460 1.00000
  Hg9 Hg 0.00989 0.58295 0.40611 1.00000
  Hg10 Hg 0.99011 0.41705 0.59389 1.00000
  Hg11 Hg 0.00989 0.08295 0.09389 1.00000
  Hg12 Hg 0.99011 0.91705 0.90611 1.00000

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