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DyY8Ho3

Alexandria ALEX

Alex-ID: agm017431242 · Space group: Imm2 (#44)

Basic Information

Formula
DyY8Ho3
Alex-ID
agm017431242
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
387.89
ų
Cell a
8.4577
Å
Cell b
8.4577
Å
Cell c
8.4577
Å
α angle
136.28
°
β angle
99.63
°
γ angle
96.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY8Ho3
Dy
1.00 · 8.3%
Y
8.00 · 66.7%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-70.0104
eV
Raw total energy
-70.0104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
22.8419
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB3C8_274_spg8

Decomposition

Dy2Ho7 Y5Ho Dy5Ho

Computed at

2025-03-09 09:43:29

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: agm017431242).

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 agm017431242
data_agm017431242
_cell_length_a     8.45772
_cell_length_b     8.45772
_cell_length_c     8.45772
_cell_angle_alpha  136.27559
_cell_angle_beta   99.62884
_cell_angle_gamma  96.31890
_cell_volume       387.88689
_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 0.83124 0.83124 1.00000
  Y1 Y 0.16569 0.33461 0.50030 1.00000
  Y2 Y 0.66548 0.83468 0.50016 1.00000
  Y3 Y 0.83431 0.33461 0.16892 1.00000
  Y4 Y 0.33452 0.83468 0.16921 1.00000
  Y5 Y 0.41582 0.25009 0.16562 1.00000
  Y6 Y 0.08446 0.25009 0.83427 1.00000
  Y7 Y 0.58418 0.74981 0.83427 1.00000
  Y8 Y 0.91554 0.74981 0.16562 1.00000
  Ho1 Ho 0.74989 0.25302 0.50312 1.00000
  Ho2 Ho 0.25011 0.75323 0.50312 1.00000
  Ho3 Ho 0.50000 0.33143 0.83143 1.00000
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