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Dy2Ho3Sc2

Alexandria ALEX

Alex-ID: agm003303752 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Ho3Sc2
Alex-ID
agm003303752
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.03
ų
Cell a
3.4589
Å
Cell b
8.4449
Å
Cell c
7.7194
Å
α angle
111.22
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho3Sc2
Dy
2.00 · 28.6%
Ho
3.00 · 42.9%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
0.0455
eV/atom
Corrected total energy
-35.2878
eV
Raw total energy
-35.2878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3967
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Dy2Ho7 Dy5Ho Sc

Computed at

2022-02-03 22:08:53.161991

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: agm003303752).

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 agm003303752
data_agm003303752
_cell_length_a     3.45890
_cell_length_b     8.44493
_cell_length_c     7.71935
_cell_angle_alpha  111.22124
_cell_angle_beta   102.94650
_cell_angle_gamma  90.00000
_cell_volume       204.03287
_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 0.43041 0.29137 0.86083 1.00000
  Dy2 Dy 0.56959 0.70863 0.13917 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.28585 0.85157 0.57171 1.00000
  Ho3 Ho 0.71415 0.14843 0.42829 1.00000
  Sc1 Sc 0.14648 0.43185 0.29297 1.00000
  Sc2 Sc 0.85352 0.56815 0.70703 1.00000
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