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Y2In5Hg12

Alexandria ALEX

Alex-ID: agm005674629 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Y2In5Hg12
Alex-ID
agm005674629
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
493.83
ų
Cell a
5.0467
Å
Cell b
11.3389
Å
Cell c
11.3391
Å
α angle
51.86
°
β angle
76.87
°
γ angle
76.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2In5Hg12
Y
2.00 · 10.5%
In
5.00 · 26.3%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.0731
eV/atom
Corrected total energy
-32.4942
eV
Raw total energy
-32.4942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_247_spg12

Decomposition

YIn2Hg YIn3 Hg

Computed at

2023-06-26 14:30:10.331396

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: agm005674629).

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 agm005674629
data_agm005674629
_cell_length_a     5.04673
_cell_length_b     11.33892
_cell_length_c     11.33909
_cell_angle_alpha  51.86479
_cell_angle_beta   76.87328
_cell_angle_gamma  76.87271
_cell_volume       493.83232
_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
  Y1 Y 0.00000 0.21844 0.78156 1.00000
  Y2 Y 1.00000 0.78156 0.21844 1.00000
  In1 In 0.29552 0.20196 0.20198 1.00000
  In2 In 0.69843 0.29955 0.29956 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.30157 0.70045 0.70044 1.00000
  In5 In 0.70448 0.79804 0.79802 1.00000
  Hg1 Hg 0.11393 0.88824 0.88826 1.00000
  Hg2 Hg 0.19567 0.54266 0.07039 1.00000
  Hg3 Hg 0.19567 0.07039 0.54267 1.00000
  Hg4 Hg 0.59252 0.62989 0.18867 1.00000
  Hg5 Hg 0.59252 0.18866 0.62990 1.00000
  Hg6 Hg 0.08178 0.41847 0.41848 1.00000
  Hg7 Hg 0.91822 0.58153 0.58152 1.00000
  Hg8 Hg 0.40748 0.37011 0.81133 1.00000
  Hg9 Hg 0.40748 0.81134 0.37010 1.00000
  Hg10 Hg 0.80433 0.45734 0.92961 1.00000
  Hg11 Hg 0.80433 0.92961 0.45733 1.00000
  Hg12 Hg 0.88607 0.11176 0.11174 1.00000
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