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Dy5(Ho2Sc)2

Alexandria ALEX

Alex-ID: agm005643816 · Space group: C2/m (#12)

Basic Information

Formula
Dy5(Ho2Sc)2
Alex-ID
agm005643816
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.05
ų
Cell a
3.5961
Å
Cell b
9.6659
Å
Cell c
14.1181
Å
α angle
89.43
°
β angle
129.55
°
γ angle
111.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(Ho2Sc)2
Dy
5.00 · 45.5%
Ho
4.00 · 36.4%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
0.0544
eV/atom
Corrected total energy
-53.3974
eV
Raw total energy
-53.3974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9731
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Dy2Ho7 Dy5Ho Sc

Computed at

2023-06-24 08:20:51.375505

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: agm005643816).

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 agm005643816
data_agm005643816
_cell_length_a     3.59605
_cell_length_b     9.66585
_cell_length_c     14.11805
_cell_angle_alpha  89.43412
_cell_angle_beta   129.54659
_cell_angle_gamma  111.85464
_cell_volume       333.05152
_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 0.72847 0.06836 0.66394 1.00000
  Dy2 Dy 0.27153 0.93164 0.33606 1.00000
  Dy3 Dy 0.81020 0.65538 0.46201 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.18980 0.34462 0.53799 1.00000
  Ho1 Ho 0.88099 0.24154 0.25602 1.00000
  Ho2 Ho 0.18525 0.29608 0.95558 1.00000
  Ho3 Ho 0.11901 0.75846 0.74398 1.00000
  Ho4 Ho 0.81475 0.70392 0.04442 1.00000
  Sc1 Sc 0.52718 0.52710 0.20018 1.00000
  Sc2 Sc 0.47282 0.47290 0.79982 1.00000
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