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CeDy2Hg5

Alexandria ALEX

Alex-ID: agm003480133 · Space group: I4/mmm (#139)

Basic Information

Formula
CeDy2Hg5
Alex-ID
agm003480133
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.31
ų
Cell a
5.2787
Å
Cell b
5.2787
Å
Cell c
8.2276
Å
α angle
108.71
°
β angle
108.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2Hg5
Ce
1.00 · 12.5%
Dy
2.00 · 25.0%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.3601
eV/atom
Corrected total energy
-19.8271
eV
Raw total energy
-19.8271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2131
Total magnetisation
1.0730
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Dy3Hg4 Dy3Hg5 CeHg2

Computed at

2022-02-20 11:08:07.268680

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: agm003480133).

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 agm003480133
data_agm003480133
_cell_length_a     5.27868
_cell_length_b     5.27868
_cell_length_c     8.22757
_cell_angle_alpha  108.71082
_cell_angle_beta   108.71082
_cell_angle_gamma  90.00000
_cell_volume       204.30671
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.73220 0.73220 0.46440 1.00000
  Dy2 Dy 0.26780 0.26780 0.53560 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.87177 0.37177 0.74354 1.00000
  Hg3 Hg 0.37177 0.87177 0.74354 1.00000
  Hg4 Hg 0.12823 0.62823 0.25646 1.00000
  Hg5 Hg 0.62823 0.12823 0.25646 1.00000
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