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Dy5(HgO)2

Alexandria ALEX

Alex-ID: agm005566554 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Dy5(HgO)2
Alex-ID
agm005566554
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
416.35
ų
Cell a
6.8717
Å
Cell b
6.7956
Å
Cell c
10.1411
Å
α angle
109.58
°
β angle
109.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(HgO)2
Dy
10.00 · 55.6%
Hg
4.00 · 22.2%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-1.6438
eV/atom
Corrected total energy
-96.9032
eV
Raw total energy
-94.0940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_341_spg46

Decomposition

Dy2Hg DyHg Dy2O3

Computed at

2023-06-03 03:44:49.260822

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: agm005566554).

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 agm005566554
data_agm005566554
_cell_length_a     6.87170
_cell_length_b     6.79564
_cell_length_c     10.14114
_cell_angle_alpha  109.57578
_cell_angle_beta   109.80397
_cell_angle_gamma  90.00000
_cell_volume       416.34941
_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
  Dy1 Dy 0.76942 0.77904 0.03891 1.00000
  Dy2 Dy 0.23058 0.74013 0.96109 1.00000
  Dy3 Dy 0.76948 0.27904 0.03891 1.00000
  Dy4 Dy 0.23052 0.24013 0.96109 1.00000
  Dy5 Dy 0.77686 0.87218 0.72561 1.00000
  Dy6 Dy 0.22314 0.14657 0.27439 1.00000
  Dy7 Dy 0.44875 0.37218 0.72561 1.00000
  Dy8 Dy 0.55125 0.64657 0.27439 1.00000
  Dy9 Dy 0.99969 0.00976 0.50000 1.00000
  Dy10 Dy 0.00031 0.50976 0.50000 1.00000
  Hg1 Hg 0.88666 0.38146 0.74372 1.00000
  Hg2 Hg 0.11334 0.63774 0.25628 1.00000
  Hg3 Hg 0.35705 0.88146 0.74372 1.00000
  Hg4 Hg 0.64295 0.13774 0.25628 1.00000
  O1 O 0.00000 0.00963 0.00000 1.00000
  O2 O 0.50000 0.50963 0.00000 1.00000
  O3 O 0.78191 0.75950 0.50000 1.00000
  O4 O 0.21809 0.25950 0.50000 1.00000
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