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Y3HgO6

Alexandria ALEX

Alex-ID: agm003573643 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y3HgO6
Alex-ID
agm003573643
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
289.20
ų
Cell a
5.6794
Å
Cell b
7.2215
Å
Cell c
7.2215
Å
α angle
102.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HgO6
Y
6.00 · 30.0%
Hg
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-3.0377
eV/atom
Corrected total energy
-159.7518
eV
Raw total energy
-151.3243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.5303
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C6_290_spg36

Decomposition

Y2O3 HgO YO2

Computed at

2022-03-31 21:58:39.715681

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: agm003573643).

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 agm003573643
data_agm003573643
_cell_length_a     5.67942
_cell_length_b     7.22153
_cell_length_c     7.22153
_cell_angle_alpha  102.46977
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.19787
_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 0.46646 0.90951 0.67943 1.00000
  Y2 Y 0.96646 0.67943 0.90951 1.00000
  Y3 Y 0.41140 0.39956 0.60044 1.00000
  Y4 Y 0.91140 0.60044 0.39956 1.00000
  Y5 Y 0.96646 0.09049 0.32057 1.00000
  Y6 Y 0.46646 0.32057 0.09049 1.00000
  Hg1 Hg 0.97263 0.15601 0.84399 1.00000
  Hg2 Hg 0.47263 0.84399 0.15601 1.00000
  O1 O 0.18780 0.67809 0.64135 1.00000
  O2 O 0.68780 0.64135 0.67809 1.00000
  O3 O 0.20344 0.42873 0.89791 1.00000
  O4 O 0.70344 0.89791 0.42873 1.00000
  O5 O 0.26507 0.02516 0.97484 1.00000
  O6 O 0.62086 0.21897 0.78103 1.00000
  O7 O 0.12086 0.78103 0.21897 1.00000
  O8 O 0.76507 0.97484 0.02516 1.00000
  O9 O 0.20344 0.10209 0.57127 1.00000
  O10 O 0.70344 0.57127 0.10209 1.00000
  O11 O 0.18780 0.35865 0.32191 1.00000
  O12 O 0.68780 0.32191 0.35865 1.00000
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