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Dy4Ho2Sc

Alexandria ALEX

Alex-ID: agm012482136 · Space group: R-3m (#166)

Basic Information

Formula
Dy4Ho2Sc
Alex-ID
agm012482136
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.85
ų
Cell a
19.5562
Å
Cell b
19.5562
Å
Cell c
19.5562
Å
α angle
10.45
°
β angle
10.45
°
γ angle
10.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Ho2Sc
Dy
4.00 · 57.1%
Ho
2.00 · 28.6%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-33.6394
eV
Raw total energy
-33.6394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1234
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_507_spg12

Decomposition

Dy2Ho7 Dy5Ho Sc

Computed at

2025-05-22 17:15:00

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: agm012482136).

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 agm012482136
data_agm012482136
_cell_length_a     19.55622
_cell_length_b     19.55622
_cell_length_c     19.55622
_cell_angle_alpha  10.45427
_cell_angle_beta   10.45427
_cell_angle_gamma  10.45427
_cell_volume       213.84827
_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 0.30944 0.30944 0.30944 1.00000
  Dy2 Dy 0.12115 0.12115 0.12115 1.00000
  Dy3 Dy 0.69056 0.69056 0.69056 1.00000
  Dy4 Dy 0.87885 0.87885 0.87885 1.00000
  Ho1 Ho 0.40578 0.40578 0.40578 1.00000
  Ho2 Ho 0.59422 0.59422 0.59422 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
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