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Dy2Ho3Er5

Alexandria ALEX

Alex-ID: agm005603812 · Space group: C2/c (#15)

Basic Information

Formula
Dy2Ho3Er5
Alex-ID
agm005603812
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
634.71
ų
Cell a
9.3723
Å
Cell b
9.3834
Å
Cell c
9.3832
Å
α angle
108.41
°
β angle
108.36
°
γ angle
111.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho3Er5
Dy
4.00 · 20.0%
Ho
6.00 · 30.0%
Er
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2100
eV/atom
Formation energy
0.2050
eV/atom
Corrected total energy
-87.4137
eV
Raw total energy
-87.4137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
37.5150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Dy3(Ho2Er)2 HoEr5 Dy5Ho

Computed at

2023-06-16 21:28:47.284924

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: agm005603812).

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 agm005603812
data_agm005603812
_cell_length_a     9.37227
_cell_length_b     9.38338
_cell_length_c     9.38320
_cell_angle_alpha  108.41048
_cell_angle_beta   108.36152
_cell_angle_gamma  111.64188
_cell_volume       634.71399
_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
  Dy1 Dy 0.96745 0.01462 0.74498 1.00000
  Dy2 Dy 0.03255 0.98538 0.25502 1.00000
  Dy3 Dy 0.27753 0.73035 0.74498 1.00000
  Dy4 Dy 0.72247 0.26965 0.25502 1.00000
  Ho1 Ho 0.27122 0.02122 0.04244 1.00000
  Ho2 Ho 0.72878 0.97878 0.95756 1.00000
  Ho3 Ho 0.51507 0.46700 0.24528 1.00000
  Ho4 Ho 0.48493 0.53300 0.75472 1.00000
  Ho5 Ho 0.23021 0.77828 0.24528 1.00000
  Ho6 Ho 0.76979 0.22172 0.75472 1.00000
  Er1 Er 0.22412 0.47412 0.94825 1.00000
  Er2 Er 0.77588 0.52588 0.05175 1.00000
  Er3 Er 0.97486 0.72486 0.44971 1.00000
  Er4 Er 0.47888 0.22888 0.45776 1.00000
  Er5 Er 0.02514 0.27514 0.55029 1.00000
  Er6 Er 0.52112 0.77112 0.54224 1.00000
  Er7 Er 0.88914 0.61038 0.75107 1.00000
  Er8 Er 0.11086 0.38962 0.24893 1.00000
  Er9 Er 0.36193 0.14069 0.75107 1.00000
  Er10 Er 0.63807 0.85931 0.24893 1.00000
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