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DyY3HoEr

Alexandria ALEX

Alex-ID: agm024015054 · Space group: Cmcm (#63)

Basic Information

Formula
DyY3HoEr
Alex-ID
agm024015054
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
377.95
ų
Cell a
9.4115
Å
Cell b
9.4115
Å
Cell c
11.4722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3HoEr
Dy
2.00 · 16.7%
Y
6.00 · 50.0%
Ho
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-66.2547
eV
Raw total energy
-66.2547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
14.2489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Dy3(Ho2Er)2 Dy2Ho5Er2 Y5Er Dy5Ho

Computed at

2025-02-03 09:40:22

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: agm024015054).

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 agm024015054
data_agm024015054
_cell_length_a     9.41155
_cell_length_b     9.41155
_cell_length_c     11.47224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16507
_cell_volume       377.95142
_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 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33343 0.66657 0.99861 1.00000
  Y2 Y 0.66657 0.33343 0.00139 1.00000
  Y3 Y 0.66657 0.33343 0.49861 1.00000
  Y4 Y 0.33343 0.66657 0.50139 1.00000
  Y5 Y 0.88804 0.11196 0.25000 1.00000
  Y6 Y 0.11196 0.88804 0.75000 1.00000
  Ho1 Ho 0.55510 0.44490 0.25000 1.00000
  Ho2 Ho 0.44490 0.55510 0.75000 1.00000
  Er1 Er 0.22156 0.77844 0.25000 1.00000
  Er2 Er 0.77844 0.22156 0.75000 1.00000
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