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CeDy2HoEr5

Alexandria ALEX

Alex-ID: agm005167340 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CeDy2HoEr5
Alex-ID
agm005167340
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
563.85
ų
Cell a
3.5001
Å
Cell b
12.4122
Å
Cell c
13.1099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2HoEr5
Ce
2.00 · 11.1%
Dy
4.00 · 22.2%
Ho
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
0.1429
eV/atom
Corrected total energy
-82.4960
eV
Raw total energy
-82.4960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
33.1869
Total magnetisation
-1.7999
μB

Additional Information

Prototype ID

ABC2D5_399_spg36

Decomposition

Dy5Er4 Dy5Ho Ce HoEr5

Computed at

2023-01-24 03:36:55.993363

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: agm005167340).

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 agm005167340
data_agm005167340
_cell_length_a     3.50009
_cell_length_b     12.41222
_cell_length_c     13.10988
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.10535
_cell_volume       563.85389
_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 0.98904 0.97808 0.53555 1.00000
  Ce2 Ce 0.01096 0.02192 0.03555 1.00000
  Dy1 Dy 0.12822 0.25644 0.16431 1.00000
  Dy2 Dy 0.87119 0.74237 0.40755 1.00000
  Dy3 Dy 0.87178 0.74356 0.66431 1.00000
  Dy4 Dy 0.12881 0.25763 0.90755 1.00000
  Ho1 Ho 0.30048 0.60096 0.84670 1.00000
  Ho2 Ho 0.69952 0.39904 0.34670 1.00000
  Er1 Er 0.72986 0.45971 0.03725 1.00000
  Er2 Er 0.69849 0.39699 0.72466 1.00000
  Er3 Er 0.55885 0.11769 0.72150 1.00000
  Er4 Er 0.44078 0.88156 0.85054 1.00000
  Er5 Er 0.12849 0.25699 0.53590 1.00000
  Er6 Er 0.27014 0.54029 0.53725 1.00000
  Er7 Er 0.30151 0.60301 0.22466 1.00000
  Er8 Er 0.44115 0.88231 0.22150 1.00000
  Er9 Er 0.55922 0.11844 0.35054 1.00000
  Er10 Er 0.87151 0.74301 0.03590 1.00000
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