Navigation

HEAS Data Platform · Materials Science Database

Y6Cu2Hg

Alexandria ALEX

Alex-ID: agm005697360 · Space group: Immm (#71)

Basic Information

Formula
Y6Cu2Hg
Alex-ID
agm005697360
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
474.58
ų
Cell a
8.5172
Å
Cell b
8.5172
Å
Cell c
8.5172
Å
α angle
106.67
°
β angle
109.73
°
γ angle
112.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Cu2Hg
Y
12.00 · 66.7%
Cu
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.2111
eV/atom
Corrected total energy
-98.7175
eV
Raw total energy
-98.7175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
18.2403
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y2Hg YCu Y

Computed at

2023-07-06 23:42:17.294591

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: agm005697360).

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 agm005697360
data_agm005697360
_cell_length_a     8.51724
_cell_length_b     8.51724
_cell_length_c     8.51724
_cell_angle_alpha  106.66970
_cell_angle_beta   109.73137
_cell_angle_gamma  112.05740
_cell_volume       474.58179
_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 0.53488 0.71770 0.81718 1.00000
  Y2 Y 0.46512 0.28230 0.18282 1.00000
  Y3 Y 0.09947 0.28230 0.81718 1.00000
  Y4 Y 0.90053 0.71770 0.18282 1.00000
  Y5 Y 0.80512 0.75926 0.56438 1.00000
  Y6 Y 0.19488 0.24074 0.43562 1.00000
  Y7 Y 0.19488 0.75926 0.95414 1.00000
  Y8 Y 0.80512 0.24074 0.04586 1.00000
  Y9 Y 0.69719 0.37369 0.67651 1.00000
  Y10 Y 0.30281 0.62631 0.32349 1.00000
  Y11 Y 0.30281 0.97932 0.67651 1.00000
  Y12 Y 0.69719 0.02068 0.32349 1.00000
  Cu1 Cu 0.50000 0.38025 0.88025 1.00000
  Cu2 Cu 0.50000 0.61975 0.11975 1.00000
  Cu3 Cu 0.64567 0.00000 0.64567 1.00000
  Cu4 Cu 0.35433 1.00000 0.35433 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link