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Y8AlHg4

Alexandria ALEX

Alex-ID: agm098014687 · Space group: Pm (#6)

Basic Information

Formula
Y8AlHg4
Alex-ID
agm098014687
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
370.33
ų
Cell a
4.8072
Å
Cell b
9.2928
Å
Cell c
10.4109
Å
α angle
52.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8AlHg4
Y
8.00 · 61.5%
Al
1.00 · 7.7%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.2762
eV/atom
Corrected total energy
-60.4840
eV
Raw total energy
-60.4840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_640_spg1

Decomposition

Y2Hg YAl2 YHg

Computed at

2025-06-02 09:52:00

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: agm098014687).

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 agm098014687
data_agm098014687
_cell_length_a     4.80719
_cell_length_b     9.29277
_cell_length_c     10.41091
_cell_angle_alpha  52.77677
_cell_angle_beta   89.99970
_cell_angle_gamma  89.99704
_cell_volume       370.33399
_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 0.69228 0.33824 0.09110 1.00000
  Y2 Y 0.69225 0.62402 0.22911 1.00000
  Y3 Y 0.69232 0.62616 0.57839 1.00000
  Y4 Y 0.69230 0.13267 0.71550 1.00000
  Y5 Y 0.19232 0.93699 0.28989 1.00000
  Y6 Y 0.19228 0.23867 0.42739 1.00000
  Y7 Y 0.19226 0.30595 0.86709 1.00000
  Y8 Y 0.19230 0.78523 0.72662 1.00000
  Al1 Al 0.69233 0.03549 0.06165 1.00000
  Hg1 Hg 0.19239 0.92650 0.95140 1.00000
  Hg2 Hg 0.19228 0.53898 0.08115 1.00000
  Hg3 Hg 0.19235 0.50227 0.49735 1.00000
  Hg4 Hg 0.69234 0.00884 0.48335 1.00000
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