Navigation

HEAS Data Platform · Materials Science Database

CeDy2YHg4

Alexandria ALEX

Alex-ID: agm044159121 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeDy2YHg4
Alex-ID
agm044159121
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
211.84
ų
Cell a
5.2845
Å
Cell b
5.2845
Å
Cell c
7.5857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2YHg4
Ce
1.00 · 12.5%
Dy
2.00 · 25.0%
Y
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.3985
eV/atom
Corrected total energy
-26.2361
eV
Raw total energy
-26.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.5175
Total magnetisation
2.0607
μB

Additional Information

Prototype ID

ABC2D4_262_spg65

Decomposition

DyY5Hg6 CeHg DyHg

Computed at

2025-03-07 21:48:24

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: agm044159121).

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 agm044159121
data_agm044159121
_cell_length_a     5.28446
_cell_length_b     5.28446
_cell_length_c     7.58573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.83564
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.23913 1.00000
  Hg2 Hg 0.00000 0.50000 0.76087 1.00000
  Hg3 Hg 0.50000 0.00000 0.23913 1.00000
  Hg4 Hg 0.50000 0.00000 0.76087 1.00000
Get direct link