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In11Hg2

Alexandria ALEX

Alex-ID: agm008530274 · Space group: P-1 (#2)

Basic Information

Formula
In11Hg2
Alex-ID
agm008530274
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
347.21
ų
Cell a
5.7774
Å
Cell b
7.5408
Å
Cell c
8.8605
Å
α angle
113.63
°
β angle
88.54
°
γ angle
100.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In11Hg2
In
11.00 · 84.6%
Hg
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
0.0458
eV/atom
Corrected total energy
-30.5928
eV
Raw total energy
-30.5928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B11_7_spg2

Decomposition

Hg In

Computed at

2024-03-06 06:46:46.288469

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: agm008530274).

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 agm008530274
data_agm008530274
_cell_length_a     5.77744
_cell_length_b     7.54079
_cell_length_c     8.86047
_cell_angle_alpha  113.62704
_cell_angle_beta   88.54350
_cell_angle_gamma  100.53740
_cell_volume       347.20501
_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 0.23050 0.38418 0.92415 1.00000
  In2 In 0.76950 0.61582 0.07585 1.00000
  In3 In 0.37628 0.30185 0.53749 1.00000
  In4 In 0.62372 0.69815 0.46251 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.54028 0.22968 0.15493 1.00000
  In7 In 0.92179 0.54002 0.68941 1.00000
  In8 In 0.30642 0.84800 0.23637 1.00000
  In9 In 0.45972 0.77032 0.84507 1.00000
  In10 In 0.07821 0.45998 0.31059 1.00000
  In11 In 0.69358 0.15200 0.76363 1.00000
  Hg1 Hg 0.84393 0.07512 0.38193 1.00000
  Hg2 Hg 0.15607 0.92488 0.61807 1.00000
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