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Dy3(YHo2)4

Alexandria ALEX

Alex-ID: agm005705800 · Space group: R-3m (#166)

Basic Information

Formula
Dy3(YHo2)4
Alex-ID
agm005705800
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
483.24
ų
Cell a
6.9006
Å
Cell b
6.9006
Å
Cell c
12.3768
Å
α angle
73.81
°
β angle
73.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(YHo2)4
Dy
3.00 · 20.0%
Y
4.00 · 26.7%
Ho
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
0.1360
eV/atom
Corrected total energy
-74.2515
eV
Raw total energy
-74.2515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.2636
Total magnetisation
-0.0102
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Dy2Ho7 Y5Ho Dy5Ho

Computed at

2023-06-29 19:32:29.804879

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: agm005705800).

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 agm005705800
data_agm005705800
_cell_length_a     6.90064
_cell_length_b     6.90064
_cell_length_c     12.37676
_cell_angle_alpha  73.81286
_cell_angle_beta   73.81286
_cell_angle_gamma  60.00000
_cell_volume       483.23953
_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 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.33616 0.33616 0.99151 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.66384 0.66384 0.00849 1.00000
  Ho1 Ho 0.24467 0.24467 0.26600 1.00000
  Ho2 Ho 0.24753 0.75047 0.25153 1.00000
  Ho3 Ho 0.75047 0.75047 0.25153 1.00000
  Ho4 Ho 0.75047 0.24753 0.25153 1.00000
  Ho5 Ho 0.75533 0.75533 0.73400 1.00000
  Ho6 Ho 0.75247 0.24953 0.74847 1.00000
  Ho7 Ho 0.24953 0.24953 0.74847 1.00000
  Ho8 Ho 0.24953 0.75247 0.74847 1.00000
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