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CeDy4HoEr2

Alexandria ALEX

Alex-ID: agm004868086 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeDy4HoEr2
Alex-ID
agm004868086
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
248.33
ų
Cell a
4.9933
Å
Cell b
4.9823
Å
Cell c
11.1563
Å
α angle
63.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy4HoEr2
Ce
1.00 · 12.5%
Dy
4.00 · 50.0%
Ho
1.00 · 12.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
0.0446
eV/atom
Corrected total energy
-37.6965
eV
Raw total energy
-37.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
12.2864
Total magnetisation
0.9101
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Dy5Er4 Dy5Ho Ce HoEr5

Computed at

2022-07-13 13:25:16.622615

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: agm004868086).

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 agm004868086
data_agm004868086
_cell_length_a     4.99329
_cell_length_b     4.98227
_cell_length_c     11.15633
_cell_angle_alpha  63.47559
_cell_angle_beta   89.99989
_cell_angle_gamma  89.99987
_cell_volume       248.33306
_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 0.49999 0.50000 1.00000
  Dy1 Dy 1.00000 0.75058 0.74928 1.00000
  Dy2 Dy 0.00000 0.24942 0.25072 1.00000
  Dy3 Dy 0.50000 0.74918 0.25086 1.00000
  Dy4 Dy 0.50000 0.25082 0.74914 1.00000
  Ho1 Ho 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
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