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Dy3Ho3Er5

Alexandria ALEX

Alex-ID: agm008374201 · Space group: P1 (#1)

Basic Information

Formula
Dy3Ho3Er5
Alex-ID
agm008374201
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
337.32
ų
Cell a
6.0882
Å
Cell b
6.0899
Å
Cell c
9.2893
Å
α angle
83.62
°
β angle
89.99
°
γ angle
80.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho3Er5
Dy
3.00 · 27.3%
Ho
3.00 · 27.3%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-50.1120
eV
Raw total energy
-50.1120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_215_spg1

Decomposition

Dy3(Ho2Er)2 HoEr5 Dy5Ho

Computed at

2024-05-03 19:49:06.513514

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: agm008374201).

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 agm008374201
data_agm008374201
_cell_length_a     6.08822
_cell_length_b     6.08988
_cell_length_c     9.28927
_cell_angle_alpha  83.62337
_cell_angle_beta   89.99259
_cell_angle_gamma  80.28701
_cell_volume       337.31541
_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 0.81845 0.00015 0.81760 1.00000
  Dy2 Dy 0.45430 0.18185 0.09099 1.00000
  Dy3 Dy 0.00011 0.90894 0.18210 1.00000
  Ho1 Ho 0.63613 0.09076 0.45501 1.00000
  Ho2 Ho 0.54545 0.63600 0.27322 1.00000
  Ho3 Ho 0.90905 0.45491 0.99972 1.00000
  Er1 Er 0.09075 0.36334 0.36433 1.00000
  Er2 Er 0.72728 0.54547 0.63618 1.00000
  Er3 Er 0.18200 0.81803 0.54548 1.00000
  Er4 Er 0.36387 0.72746 0.90847 1.00000
  Er5 Er 0.27259 0.27309 0.72689 1.00000
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