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Dy8Mg2Hg

Alexandria ALEX

Alex-ID: agm003533360 · Space group: C2/m (#12)

Basic Information

Formula
Dy8Mg2Hg
Alex-ID
agm003533360
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.23
ų
Cell a
5.3241
Å
Cell b
7.1764
Å
Cell c
9.2959
Å
α angle
106.92
°
β angle
106.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Mg2Hg
Dy
8.00 · 72.7%
Mg
2.00 · 18.2%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
-0.0135
eV/atom
Corrected total energy
-40.5284
eV
Raw total energy
-40.5284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
13.0215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Dy2Mg Dy2Hg Dy

Computed at

2022-03-15 19:50:11.110744

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: agm003533360).

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 agm003533360
data_agm003533360
_cell_length_a     5.32412
_cell_length_b     7.17638
_cell_length_c     9.29594
_cell_angle_alpha  106.91888
_cell_angle_beta   106.64062
_cell_angle_gamma  90.00000
_cell_volume       324.22600
_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 0.40548 0.54634 0.81096 1.00000
  Dy2 Dy 0.66412 0.95219 0.32824 1.00000
  Dy3 Dy 0.80771 0.72538 0.61541 1.00000
  Dy4 Dy 0.97873 0.23569 0.95746 1.00000
  Dy5 Dy 0.19229 0.27462 0.38459 1.00000
  Dy6 Dy 0.33588 0.04781 0.67176 1.00000
  Dy7 Dy 0.59452 0.45366 0.18904 1.00000
  Dy8 Dy 0.02127 0.76431 0.04255 1.00000
  Mg1 Mg 0.81298 0.30166 0.62595 1.00000
  Mg2 Mg 0.18702 0.69834 0.37405 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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