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DyHoEr2

Alexandria ALEX

Alex-ID: agm005592017 · Space group: Ama2 (#40)

Basic Information

Formula
DyHoEr2
Alex-ID
agm005592017
Elements
3
Sites
16
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
497.31
ų
Cell a
7.1942
Å
Cell b
5.5615
Å
Cell c
12.4295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoEr2
Dy
4.00 · 25.0%
Ho
4.00 · 25.0%
Er
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-73.2106
eV
Raw total energy
-73.2106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
25.5170
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC2_3113_spg40

Decomposition

Dy3(Ho2Er)2 HoEr5 Dy5Ho

Computed at

2023-07-12 03:30:36.695747

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: agm005592017).

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 agm005592017
data_agm005592017
_cell_length_a     7.19417
_cell_length_b     5.56155
_cell_length_c     12.42952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00000
_cell_volume       497.31394
_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 0.06251 0.75010 0.41665 1.00000
  Dy2 Dy 0.56251 0.24990 0.58335 1.00000
  Dy3 Dy 0.56251 0.74990 0.91665 1.00000
  Dy4 Dy 0.06251 0.25010 0.08335 1.00000
  Ho1 Ho 0.81285 0.24985 0.83343 1.00000
  Ho2 Ho 0.31285 0.75015 0.16657 1.00000
  Ho3 Ho 0.31285 0.25015 0.33343 1.00000
  Ho4 Ho 0.81285 0.74985 0.66657 1.00000
  Er1 Er 0.31205 0.24986 0.83344 1.00000
  Er2 Er 0.81205 0.75014 0.16656 1.00000
  Er3 Er 0.81205 0.25014 0.33344 1.00000
  Er4 Er 0.31205 0.74986 0.66656 1.00000
  Er5 Er 0.56239 0.25009 0.08385 1.00000
  Er6 Er 0.06239 0.74990 0.91615 1.00000
  Er7 Er 0.06239 0.24991 0.58385 1.00000
  Er8 Er 0.56239 0.75010 0.41615 1.00000
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