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Dy4Y2Ho5

Alexandria ALEX

Alex-ID: agm005641759 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Y2Ho5
Alex-ID
agm005641759
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.86
ų
Cell a
3.5342
Å
Cell b
9.3666
Å
Cell c
11.7413
Å
α angle
106.41
°
β angle
81.41
°
γ angle
112.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y2Ho5
Dy
4.00 · 36.4%
Y
2.00 · 18.2%
Ho
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-54.0050
eV
Raw total energy
-54.0050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Dy2Ho7 Y5Ho Dy5Ho

Computed at

2023-06-22 17:54:52.556808

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: agm005641759).

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 agm005641759
data_agm005641759
_cell_length_a     3.53423
_cell_length_b     9.36655
_cell_length_c     11.74126
_cell_angle_alpha  106.41125
_cell_angle_beta   81.41229
_cell_angle_gamma  112.17900
_cell_volume       344.85639
_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 0.77273 0.45490 0.36416 1.00000
  Dy2 Dy 0.31662 0.36236 0.09162 1.00000
  Dy3 Dy 0.22727 0.54510 0.63584 1.00000
  Dy4 Dy 0.68338 0.63764 0.90838 1.00000
  Y1 Y 0.86326 0.27247 0.81797 1.00000
  Y2 Y 0.13674 0.72753 0.18203 1.00000
  Ho1 Ho 0.95553 0.09179 0.27309 1.00000
  Ho2 Ho 0.04447 0.90821 0.72691 1.00000
  Ho3 Ho 0.59138 0.81935 0.45567 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.40862 0.18065 0.54433 1.00000
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