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CeDy5HoEr2

Alexandria ALEX

Alex-ID: agm005167338 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CeDy5HoEr2
Alex-ID
agm005167338
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
576.86
ų
Cell a
5.6651
Å
Cell b
11.0714
Å
Cell c
9.5140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy5HoEr2
Ce
2.00 · 11.1%
Dy
10.00 · 55.6%
Ho
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
0.1729
eV/atom
Corrected total energy
-82.2012
eV
Raw total energy
-82.2012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
30.4769
Total magnetisation
1.2081
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Dy5Er4 Dy5Ho Ce HoEr5

Computed at

2023-01-21 10:54:20.449344

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: agm005167338).

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 agm005167338
data_agm005167338
_cell_length_a     5.66507
_cell_length_b     11.07141
_cell_length_c     9.51396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.82351
_cell_volume       576.85943
_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 0.80927 0.61855 0.52061 1.00000
  Ce2 Ce 0.19073 0.38145 0.02061 1.00000
  Dy1 Dy 0.39432 0.78865 0.04418 1.00000
  Dy2 Dy 0.73263 0.46526 0.83046 1.00000
  Dy3 Dy 0.47085 0.94171 0.74718 1.00000
  Dy4 Dy 0.30548 0.61096 0.71256 1.00000
  Dy5 Dy 0.98617 0.97234 0.51163 1.00000
  Dy6 Dy 0.60568 0.21135 0.54418 1.00000
  Dy7 Dy 0.26737 0.53474 0.33046 1.00000
  Dy8 Dy 0.52915 0.05829 0.24718 1.00000
  Dy9 Dy 0.69452 0.38904 0.21256 1.00000
  Dy10 Dy 0.01383 0.02766 0.01163 1.00000
  Ho1 Ho 0.59710 0.19419 0.92716 1.00000
  Ho2 Ho 0.40290 0.80581 0.42716 1.00000
  Er1 Er 0.88629 0.77258 0.82245 1.00000
  Er2 Er 0.13258 0.26516 0.70774 1.00000
  Er3 Er 0.11371 0.22742 0.32245 1.00000
  Er4 Er 0.86742 0.73484 0.20774 1.00000
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