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DyHo3Zn

Alexandria ALEX

Alex-ID: agm005773231 · Space group: C2/m (#12)

Basic Information

Formula
DyHo3Zn
Alex-ID
agm005773231
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.07
ų
Cell a
3.6075
Å
Cell b
5.3499
Å
Cell c
14.5206
Å
α angle
89.60
°
β angle
97.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo3Zn
Dy
2.00 · 20.0%
Ho
6.00 · 60.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.1207
eV/atom
Corrected total energy
-40.4423
eV
Raw total energy
-40.4423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
11.0285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

Ho2Zn Dy5Ho Dy2Ho7

Computed at

2023-07-06 07:51:53.474161

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: agm005773231).

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 agm005773231
data_agm005773231
_cell_length_a     3.60754
_cell_length_b     5.34987
_cell_length_c     14.52062
_cell_angle_alpha  89.59832
_cell_angle_beta   97.13580
_cell_angle_gamma  90.00000
_cell_volume       278.06892
_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 0.73185 0.75086 0.46370 1.00000
  Dy2 Dy 0.26815 0.24914 0.53630 1.00000
  Ho1 Ho 0.04526 0.26278 0.09052 1.00000
  Ho2 Ho 0.95474 0.73722 0.90948 1.00000
  Ho3 Ho 0.34187 0.74649 0.68374 1.00000
  Ho4 Ho 0.65813 0.25351 0.31626 1.00000
  Ho5 Ho 0.12341 0.75593 0.24682 1.00000
  Ho6 Ho 0.87659 0.24407 0.75318 1.00000
  Zn1 Zn 0.53951 0.77386 0.07903 1.00000
  Zn2 Zn 0.46049 0.22614 0.92097 1.00000
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