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DyY3Ho8

Alexandria ALEX

Alex-ID: agm017602003 · Space group: P-31m (#162)

Basic Information

Formula
DyY3Ho8
Alex-ID
agm017602003
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
375.51
ų
Cell a
6.1575
Å
Cell b
6.1575
Å
Cell c
11.4360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3Ho8
Dy
1.00 · 8.3%
Y
3.00 · 25.0%
Ho
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0055
eV/atom
Corrected total energy
-60.5547
eV
Raw total energy
-60.5547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
16.1501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_7_spg147

Decomposition

Dy2Ho7 Y5Ho DyHo8

Computed at

2025-02-03 09:25:36

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: agm017602003).

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 agm017602003
data_agm017602003
_cell_length_a     6.15754
_cell_length_b     6.15754
_cell_length_c     11.43598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       375.50687
_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
  Y1 Y 0.33333 0.66667 0.50000 1.00000
  Y2 Y 0.66667 0.33333 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.33362 0.33362 0.24856 1.00000
  Ho2 Ho 0.00000 0.33362 0.75144 1.00000
  Ho3 Ho 0.66638 0.66638 0.75144 1.00000
  Ho4 Ho 0.66638 0.00000 0.24856 1.00000
  Ho5 Ho 0.00000 0.66638 0.24856 1.00000
  Ho6 Ho 0.33362 0.00000 0.75144 1.00000
  Ho7 Ho 0.66667 0.33333 0.00000 1.00000
  Ho8 Ho 0.33333 0.66667 0.00000 1.00000
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