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Dy3Ho3Er5

Alexandria ALEX

Alex-ID: agm008337046 · Space group: Cm (#8)

Basic Information

Formula
Dy3Ho3Er5
Alex-ID
agm008337046
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
340.62
ų
Cell a
8.3806
Å
Cell b
8.3806
Å
Cell c
8.9330
Å
α angle
58.69
°
β angle
58.69
°
γ angle
40.71
°

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
0.1359
eV/atom
Formation energy
0.1311
eV/atom
Corrected total energy
-48.9189
eV
Raw total energy
-48.9189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6165
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A3B3C5_96_spg1

Decomposition

Dy3(Ho2Er)2 HoEr5 Dy5Ho

Computed at

2024-05-09 15:07:32.674611

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: agm008337046).

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 agm008337046
data_agm008337046
_cell_length_a     8.38064
_cell_length_b     8.38064
_cell_length_c     8.93300
_cell_angle_alpha  58.69169
_cell_angle_beta   58.69169
_cell_angle_gamma  40.71223
_cell_volume       340.62441
_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 0.18145 0.18145 0.90843 1.00000
  Dy2 Dy 0.27290 0.27290 0.18223 1.00000
  Dy3 Dy 0.81856 0.81856 0.81789 1.00000
  Ho1 Ho 0.54534 0.54534 0.00147 1.00000
  Ho2 Ho 0.45595 0.45595 0.72612 1.00000
  Ho3 Ho 0.36387 0.36387 0.45527 1.00000
  Er1 Er 0.00041 0.00041 0.36285 1.00000
  Er2 Er 0.09080 0.09080 0.63559 1.00000
  Er3 Er 0.90942 0.90942 0.09122 1.00000
  Er4 Er 0.72755 0.72755 0.54473 1.00000
  Er5 Er 0.63627 0.63627 0.27419 1.00000
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