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Dy2Ho3Er2

Alexandria ALEX

Alex-ID: agm012148657 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Ho3Er2
Alex-ID
agm012148657
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.99
ų
Cell a
7.8670
Å
Cell b
7.8670
Å
Cell c
8.6210
Å
α angle
68.61
°
β angle
111.39
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho3Er2
Dy
2.00 · 28.6%
Ho
3.00 · 42.9%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-31.9128
eV
Raw total energy
-31.9128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Dy3(Ho2Er)2 Dy2Ho5Er2 HoEr5

Computed at

2025-05-02 01:15:13

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: agm012148657).

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 agm012148657
data_agm012148657
_cell_length_a     7.86696
_cell_length_b     7.86696
_cell_length_c     8.62105
_cell_angle_alpha  68.60651
_cell_angle_beta   111.39349
_cell_angle_gamma  154.24641
_cell_volume       214.98657
_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 0.14271 0.85729 0.42817 1.00000
  Dy2 Dy 0.85729 0.14271 0.57183 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.57191 0.42809 0.71502 1.00000
  Ho3 Ho 0.42809 0.57191 0.28498 1.00000
  Er1 Er 0.28571 0.71429 0.85767 1.00000
  Er2 Er 0.71429 0.28571 0.14233 1.00000
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