Navigation

HEAS Data Platform · Materials Science Database

Y4In3Hg

Alexandria ALEX

Alex-ID: agm034012873 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y4In3Hg
Alex-ID
agm034012873
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.59
ų
Cell a
9.2130
Å
Cell b
9.2130
Å
Cell c
9.2130
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4In3Hg
Y
4.00 · 50.0%
In
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.4775
eV/atom
Corrected total energy
-38.3421
eV
Raw total energy
-38.3421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8518
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Y6In5Hg Y2InHg

Computed at

2025-07-01 13:18:37

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: agm034012873).

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 agm034012873
data_agm034012873
_cell_length_a     9.21302
_cell_length_b     9.21302
_cell_length_c     9.21302
_cell_angle_alpha  33.53671
_cell_angle_beta   33.53671
_cell_angle_gamma  33.53671
_cell_volume       212.59493
_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 0.62385 0.62385 0.62385 1.00000
  Y2 Y 0.12603 0.12603 0.12603 1.00000
  Y3 Y 0.87397 0.87397 0.87397 1.00000
  Y4 Y 0.37615 0.37615 0.37615 1.00000
  In1 In 0.24965 0.24965 0.24965 1.00000
  In2 In 0.75035 0.75035 0.75035 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
Get direct link