Navigation

HEAS Data Platform · Materials Science Database

Y2CuHgO5

Alexandria ALEX

Alex-ID: agm005144855 · Space group: P4/mbm (#127)

Basic Information

Formula
Y2CuHgO5
Alex-ID
agm005144855
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
241.77
ų
Cell a
5.5109
Å
Cell b
6.6235
Å
Cell c
6.6235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2CuHgO5
Y
4.00 · 22.2%
Cu
2.00 · 11.1%
Hg
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
-2.3474
eV/atom
Corrected total energy
-126.7294
eV
Raw total energy
-119.7065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
7.0370
Total magnetisation
0.6666
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Y(CuO2)2 Y2O3 Hg HgO

Computed at

2023-01-17 11:21:11.655846

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: agm005144855).

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 agm005144855
data_agm005144855
_cell_length_a     5.51093
_cell_length_b     6.62351
_cell_length_c     6.62351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.76926
_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 0.67440 0.17440 1.00000
  Y2 Y 0.50000 0.17440 0.32560 1.00000
  Y3 Y 0.50000 0.82560 0.67440 1.00000
  Y4 Y 0.50000 0.32560 0.82560 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25339 0.13196 0.63196 1.00000
  O4 O 0.25339 0.86804 0.36804 1.00000
  O5 O 0.25339 0.36804 0.13196 1.00000
  O6 O 0.25339 0.63196 0.86804 1.00000
  O7 O 0.74661 0.13196 0.63196 1.00000
  O8 O 0.74661 0.63196 0.86804 1.00000
  O9 O 0.74661 0.86804 0.36804 1.00000
  O10 O 0.74661 0.36804 0.13196 1.00000
Get direct link