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Dy(ErHg2)3

Alexandria ALEX

Alex-ID: agm006092007 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Dy(ErHg2)3
Alex-ID
agm006092007
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
494.16
ų
Cell a
5.1284
Å
Cell b
9.1072
Å
Cell c
11.0442
Å
α angle
106.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(ErHg2)3
Dy
2.00 · 10.0%
Er
6.00 · 30.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.3853
eV/atom
Corrected total energy
-48.6218
eV
Raw total energy
-48.6218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
12.3842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1125_spg11

Decomposition

Er3Hg4 Er3Hg5 Dy3Hg5

Computed at

2023-09-14 23:01:28

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: agm006092007).

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 agm006092007
data_agm006092007
_cell_length_a     5.12842
_cell_length_b     9.10717
_cell_length_c     11.04424
_cell_angle_alpha  106.66385
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.16291
_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 0.25000 0.93779 0.61052 1.00000
  Dy2 Dy 0.75000 0.06221 0.38948 1.00000
  Er1 Er 0.25000 0.51797 0.38801 1.00000
  Er2 Er 0.75000 0.48203 0.61199 1.00000
  Er3 Er 0.25000 0.35310 0.80001 1.00000
  Er4 Er 0.75000 0.64690 0.19999 1.00000
  Er5 Er 0.25000 0.76912 0.99294 1.00000
  Er6 Er 0.75000 0.23088 0.00706 1.00000
  Hg1 Hg 0.25000 0.46386 0.09172 1.00000
  Hg2 Hg 0.75000 0.53614 0.90828 1.00000
  Hg3 Hg 0.25000 0.13999 0.20110 1.00000
  Hg4 Hg 0.75000 0.86001 0.79890 1.00000
  Hg5 Hg 0.25000 0.64808 0.70198 1.00000
  Hg6 Hg 0.75000 0.35192 0.29802 1.00000
  Hg7 Hg 0.25000 0.24621 0.51251 1.00000
  Hg8 Hg 0.75000 0.75379 0.48749 1.00000
  Hg9 Hg 0.25000 0.83552 0.31080 1.00000
  Hg10 Hg 0.75000 0.16448 0.68920 1.00000
  Hg11 Hg 0.25000 0.06372 0.89976 1.00000
  Hg12 Hg 0.75000 0.93628 0.10024 1.00000
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