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Dy6Y5Ho2

Alexandria ALEX

Alex-ID: agm005653765 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Dy6Y5Ho2
Alex-ID
agm005653765
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
840.62
ų
Cell a
3.5820
Å
Cell b
11.5918
Å
Cell c
20.2453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Y5Ho2
Dy
12.00 · 46.2%
Y
10.00 · 38.5%
Ho
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
0.1007
eV/atom
Corrected total energy
-135.5719
eV
Raw total energy
-135.5719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.7288
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Y5Ho Dy5Ho DyY5

Computed at

2023-06-21 02:20:11.929884

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: agm005653765).

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 agm005653765
data_agm005653765
_cell_length_a     3.58198
_cell_length_b     11.59184
_cell_length_c     20.24528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       840.61985
_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 0.08368 0.36769 1.00000
  Dy2 Dy 0.00000 0.91632 0.63231 1.00000
  Dy3 Dy 0.00000 0.58368 0.13231 1.00000
  Dy4 Dy 0.00000 0.41632 0.86769 1.00000
  Dy5 Dy 0.50000 0.32960 0.13646 1.00000
  Dy6 Dy 0.50000 0.67040 0.86354 1.00000
  Dy7 Dy 0.50000 0.82960 0.36354 1.00000
  Dy8 Dy 0.50000 0.17040 0.63646 1.00000
  Dy9 Dy 0.00000 0.56145 0.41960 1.00000
  Dy10 Dy 0.00000 0.43855 0.58040 1.00000
  Dy11 Dy 0.00000 0.06145 0.08040 1.00000
  Dy12 Dy 0.00000 0.93855 0.91960 1.00000
  Y1 Y 0.50000 0.30285 0.44809 1.00000
  Y2 Y 0.50000 0.69715 0.55191 1.00000
  Y3 Y 0.50000 0.80285 0.05191 1.00000
  Y4 Y 0.50000 0.19715 0.94809 1.00000
  Y5 Y 0.50000 0.59080 0.27380 1.00000
  Y6 Y 0.50000 0.40920 0.72620 1.00000
  Y7 Y 0.50000 0.09080 0.22620 1.00000
  Y8 Y 0.50000 0.90920 0.77380 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.33359 0.28994 1.00000
  Ho2 Ho 0.00000 0.66641 0.71006 1.00000
  Ho3 Ho 0.00000 0.83359 0.21006 1.00000
  Ho4 Ho 0.00000 0.16641 0.78994 1.00000
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