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Y2InHg3

Alexandria ALEX

Alex-ID: agm017173721 · Space group: Cmmm (#65)

Basic Information

Formula
Y2InHg3
Alex-ID
agm017173721
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
301.07
ų
Cell a
8.2261
Å
Cell b
8.2261
Å
Cell c
7.4540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2InHg3
Y
4.00 · 33.3%
In
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.3487
eV/atom
Corrected total energy
-37.7419
eV
Raw total energy
-37.7419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
7.3862
Total magnetisation
0.3979
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Y3Hg5 YInHg YHg3

Computed at

2025-04-14 14:23:08

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: agm017173721).

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 agm017173721
data_agm017173721
_cell_length_a     8.22610
_cell_length_b     8.22610
_cell_length_c     7.45404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.35319
_cell_volume       301.06961
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.83670 0.16330 0.50000 1.00000
  Y4 Y 0.16330 0.83670 0.50000 1.00000
  In1 In 0.83630 0.16370 0.00000 1.00000
  In2 In 0.16370 0.83630 0.00000 1.00000
  Hg1 Hg 0.33136 0.66864 0.75236 1.00000
  Hg2 Hg 0.00000 0.00000 0.24883 1.00000
  Hg3 Hg 0.66864 0.33136 0.24764 1.00000
  Hg4 Hg 0.33136 0.66864 0.24764 1.00000
  Hg5 Hg 0.66864 0.33136 0.75236 1.00000
  Hg6 Hg 0.00000 0.00000 0.75117 1.00000
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