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Y(In3Hg4)2

Alexandria ALEX

Alex-ID: agm005996559 · Space group: R-3 (#148)

Basic Information

Formula
Y(In3Hg4)2
Alex-ID
agm005996559
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
422.56
ų
Cell a
8.0366
Å
Cell b
8.0366
Å
Cell c
8.0366
Å
α angle
67.06
°
β angle
67.06
°
γ angle
67.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(In3Hg4)2
Y
1.00 · 6.7%
In
6.00 · 40.0%
Hg
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-25.8946
eV
Raw total energy
-25.8946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

YIn3 Hg In

Computed at

2023-08-31 23:28:25.262906

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: agm005996559).

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 agm005996559
data_agm005996559
_cell_length_a     8.03662
_cell_length_b     8.03662
_cell_length_c     8.03662
_cell_angle_alpha  67.06201
_cell_angle_beta   67.06201
_cell_angle_gamma  67.06201
_cell_volume       422.55620
_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 0.00000 0.00000 1.00000
  In1 In 0.72376 0.43146 0.10920 1.00000
  In2 In 0.10920 0.72376 0.43146 1.00000
  In3 In 0.43146 0.10920 0.72376 1.00000
  In4 In 0.27624 0.56854 0.89080 1.00000
  In5 In 0.89080 0.27624 0.56854 1.00000
  In6 In 0.56854 0.89080 0.27624 1.00000
  Hg1 Hg 0.32767 0.32767 0.32767 1.00000
  Hg2 Hg 0.67233 0.67233 0.67233 1.00000
  Hg3 Hg 0.06563 0.40691 0.77850 1.00000
  Hg4 Hg 0.77850 0.06563 0.40691 1.00000
  Hg5 Hg 0.40691 0.77850 0.06563 1.00000
  Hg6 Hg 0.93437 0.59309 0.22150 1.00000
  Hg7 Hg 0.22150 0.93437 0.59309 1.00000
  Hg8 Hg 0.59309 0.22150 0.93437 1.00000
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