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Y4Hg5

Alexandria ALEX

Alex-ID: agm005504056 · Space group: I4/mmm (#139)

Basic Information

Formula
Y4Hg5
Alex-ID
agm005504056
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
235.94
ų
Cell a
7.3130
Å
Cell b
7.3130
Å
Cell c
7.3130
Å
α angle
96.69
°
β angle
96.69
°
γ angle
140.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Hg5
Y
4.00 · 44.4%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-0.3141
eV/atom
Corrected total energy
-30.4841
eV
Raw total energy
-30.4841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Y3Hg4 YHg

Computed at

2023-03-19 15:57:50.835300

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: agm005504056).

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 agm005504056
data_agm005504056
_cell_length_a     7.31299
_cell_length_b     7.31299
_cell_length_c     7.31299
_cell_angle_alpha  96.69469
_cell_angle_beta   96.69469
_cell_angle_gamma  140.07121
_cell_volume       235.93501
_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 0.68648 0.68648 1.00000
  Y2 Y 0.00000 0.31352 0.31352 1.00000
  Y3 Y 0.68648 0.00000 0.68648 1.00000
  Y4 Y 0.31352 0.00000 0.31352 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.66860 0.66860 0.33719 1.00000
  Hg3 Hg 0.33140 0.33140 0.66281 1.00000
  Hg4 Hg 0.66860 0.33140 0.00000 1.00000
  Hg5 Hg 0.33140 0.66860 0.00000 1.00000
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