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CeDy(ErHg2)2

Alexandria ALEX

Alex-ID: agm045429823 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeDy(ErHg2)2
Alex-ID
agm045429823
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
209.12
ų
Cell a
5.2520
Å
Cell b
5.2520
Å
Cell c
7.5815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy(ErHg2)2
Ce
1.00 · 12.5%
Dy
1.00 · 12.5%
Er
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.3891
eV/atom
Corrected total energy
-24.2195
eV
Raw total energy
-24.2195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.7228
Total magnetisation
1.8083
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

DyEr4Hg5 DyHg CeHg

Computed at

2025-03-02 08:00:39

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: agm045429823).

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 agm045429823
data_agm045429823
_cell_length_a     5.25199
_cell_length_b     5.25199
_cell_length_c     7.58149
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.12329
_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 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.76018 1.00000
  Hg2 Hg 0.00000 0.50000 0.23982 1.00000
  Hg3 Hg 0.50000 0.00000 0.23982 1.00000
  Hg4 Hg 0.50000 0.00000 0.76018 1.00000
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