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Ce2Dy2Ho7

Alexandria ALEX

Alex-ID: agm003326652 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy2Ho7
Alex-ID
agm003326652
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.46
ų
Cell a
5.9999
Å
Cell b
8.5356
Å
Cell c
8.5356
Å
α angle
83.39
°
β angle
63.84
°
γ angle
63.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy2Ho7
Ce
2.00 · 18.2%
Dy
2.00 · 18.2%
Ho
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2133
eV/atom
Formation energy
0.2105
eV/atom
Corrected total energy
-50.8093
eV
Raw total energy
-50.8093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
25.2263
Total magnetisation
2.6028
μB

Additional Information

Prototype ID

A2B2C7_236_spg12

Decomposition

Dy2Ho7 Ce

Computed at

2022-01-22 07:59:04.232838

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: agm003326652).

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 agm003326652
data_agm003326652
_cell_length_a     5.99991
_cell_length_b     8.53564
_cell_length_c     8.53564
_cell_angle_alpha  83.39116
_cell_angle_beta   63.84006
_cell_angle_gamma  63.84006
_cell_volume       350.45929
_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 0.12821 0.22880 0.22880 1.00000
  Ce2 Ce 0.87179 0.77120 0.77120 1.00000
  Dy1 Dy 0.50000 0.21350 0.78650 1.00000
  Dy2 Dy 0.50000 0.78650 0.21350 1.00000
  Ho1 Ho 0.16847 0.06691 0.58641 1.00000
  Ho2 Ho 0.83153 0.41359 0.93309 1.00000
  Ho3 Ho 0.83153 0.93309 0.41359 1.00000
  Ho4 Ho 0.16847 0.58641 0.06691 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Ho6 Ho 0.62929 0.58727 0.58727 1.00000
  Ho7 Ho 0.37071 0.41273 0.41273 1.00000
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