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Ce2Dy5Ho12

Alexandria ALEX

Alex-ID: agm005666512 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy5Ho12
Alex-ID
agm005666512
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
595.68
ų
Cell a
10.4845
Å
Cell b
10.4845
Å
Cell c
6.0560
Å
α angle
79.22
°
β angle
79.22
°
γ angle
66.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy5Ho12
Ce
2.00 · 10.5%
Dy
5.00 · 26.3%
Ho
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
0.1382
eV/atom
Corrected total energy
-87.2021
eV
Raw total energy
-87.2021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
38.1861
Total magnetisation
0.1064
μB

Additional Information

Prototype ID

A2B5C12_294_spg12

Decomposition

Dy5Ho Dy2Ho7 Ce

Computed at

2023-06-28 17:54:44.484168

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: agm005666512).

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 agm005666512
data_agm005666512
_cell_length_a     10.48455
_cell_length_b     10.48455
_cell_length_c     6.05596
_cell_angle_alpha  79.21570
_cell_angle_beta   79.21570
_cell_angle_gamma  66.65454
_cell_volume       595.68322
_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 0.77571 0.22429 0.00000 1.00000
  Ce2 Ce 0.22429 0.77571 0.00000 1.00000
  Dy1 Dy 0.21314 0.21314 0.44758 1.00000
  Dy2 Dy 0.32365 0.32365 0.86220 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.67635 0.67635 0.13780 1.00000
  Dy5 Dy 0.78686 0.78686 0.55242 1.00000
  Ho1 Ho 0.11816 0.11816 0.99886 1.00000
  Ho2 Ho 0.05507 0.54672 0.20577 1.00000
  Ho3 Ho 0.54672 0.05507 0.20577 1.00000
  Ho4 Ho 0.14869 0.64727 0.61761 1.00000
  Ho5 Ho 0.64727 0.14869 0.61761 1.00000
  Ho6 Ho 0.44206 0.44206 0.27836 1.00000
  Ho7 Ho 0.55794 0.55794 0.72164 1.00000
  Ho8 Ho 0.85131 0.35273 0.38239 1.00000
  Ho9 Ho 0.35273 0.85131 0.38239 1.00000
  Ho10 Ho 0.94493 0.45328 0.79423 1.00000
  Ho11 Ho 0.45328 0.94493 0.79423 1.00000
  Ho12 Ho 0.88184 0.88184 0.00114 1.00000
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