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Dy3(HoEr)2

Alexandria ALEX

Alex-ID: agm010080533 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(HoEr)2
Alex-ID
agm010080533
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.43
ų
Cell a
6.0890
Å
Cell b
6.0890
Å
Cell c
7.8688
Å
α angle
97.44
°
β angle
97.44
°
γ angle
48.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(HoEr)2
Dy
3.00 · 42.9%
Ho
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-31.9477
eV
Raw total energy
-31.9477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_213_spg12

Decomposition

Dy3(Ho2Er)2 HoEr5 Dy5Ho

Computed at

2024-05-09 14:59:13.966724

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: agm010080533).

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 agm010080533
data_agm010080533
_cell_length_a     6.08903
_cell_length_b     6.08903
_cell_length_c     7.86883
_cell_angle_alpha  97.43720
_cell_angle_beta   97.43720
_cell_angle_gamma  48.24212
_cell_volume       215.43332
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.14280 0.14280 0.42858 1.00000
  Dy3 Dy 0.85720 0.85720 0.57142 1.00000
  Ho1 Ho 0.28562 0.28562 0.85738 1.00000
  Ho2 Ho 0.71438 0.71438 0.14262 1.00000
  Er1 Er 0.42855 0.42855 0.28577 1.00000
  Er2 Er 0.57145 0.57145 0.71423 1.00000
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