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Ce(DyEr4)2

Alexandria ALEX

Alex-ID: agm005994013 · Space group: C2/m (#12)

Basic Information

Formula
Ce(DyEr4)2
Alex-ID
agm005994013
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.12
ų
Cell a
4.9712
Å
Cell b
7.8590
Å
Cell c
9.3072
Å
α angle
104.66
°
β angle
105.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(DyEr4)2
Ce
1.00 · 9.1%
Dy
2.00 · 18.2%
Er
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
0.0398
eV/atom
Corrected total energy
-51.2067
eV
Raw total energy
-51.2067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
17.1464
Total magnetisation
-1.1130
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Dy5Er4 DyEr5 Ce

Computed at

2023-09-25 12:24:13

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: agm005994013).

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 agm005994013
data_agm005994013
_cell_length_a     4.97124
_cell_length_b     7.85899
_cell_length_c     9.30722
_cell_angle_alpha  104.65789
_cell_angle_beta   105.48960
_cell_angle_gamma  90.00001
_cell_volume       338.11938
_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 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.22846 0.63701 0.45692 1.00000
  Dy2 Dy 0.77154 0.36299 0.54307 1.00000
  Er1 Er 0.59048 0.45445 0.18095 1.00000
  Er2 Er 0.31954 0.09266 0.63908 1.00000
  Er3 Er 0.13607 0.18038 0.27215 1.00000
  Er4 Er 0.04477 0.73006 0.08954 1.00000
  Er5 Er 0.86393 0.81962 0.72785 1.00000
  Er6 Er 0.68046 0.90734 0.36092 1.00000
  Er7 Er 0.40952 0.54555 0.81905 1.00000
  Er8 Er 0.95523 0.26994 0.91045 1.00000
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