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Dy2Y12Ho5

Alexandria ALEX

Alex-ID: agm003369366 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y12Ho5
Alex-ID
agm003369366
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
619.91
ų
Cell a
9.2980
Å
Cell b
9.0583
Å
Cell c
8.5791
Å
α angle
91.34
°
β angle
90.00
°
γ angle
120.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y12Ho5
Dy
2.00 · 10.5%
Y
12.00 · 63.2%
Ho
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
0.1262
eV/atom
Corrected total energy
-107.2599
eV
Raw total energy
-107.2599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.6941
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Dy2Ho7 Y5Ho Dy5Ho

Computed at

2022-02-08 12:40:58.893798

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: agm003369366).

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 agm003369366
data_agm003369366
_cell_length_a     9.29795
_cell_length_b     9.05825
_cell_length_c     8.57911
_cell_angle_alpha  91.33852
_cell_angle_beta   90.00000
_cell_angle_gamma  120.87931
_cell_volume       619.90769
_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 0.67385 0.00000 1.00000 1.00000
  Dy2 Dy 0.32615 1.00000 0.00000 1.00000
  Y1 Y 0.91866 0.83732 0.12387 1.00000
  Y2 Y 0.02848 0.69692 0.76182 1.00000
  Y3 Y 0.66845 0.69692 0.76182 1.00000
  Y4 Y 0.17945 0.74327 0.33642 1.00000
  Y5 Y 0.56383 0.74327 0.33642 1.00000
  Y6 Y 0.44197 0.88393 0.66706 1.00000
  Y7 Y 0.55803 0.11607 0.33294 1.00000
  Y8 Y 0.82055 0.25673 0.66358 1.00000
  Y9 Y 0.43617 0.25673 0.66358 1.00000
  Y10 Y 0.97152 0.30308 0.23818 1.00000
  Y11 Y 0.33155 0.30308 0.23818 1.00000
  Y12 Y 0.08134 0.16268 0.87613 1.00000
  Ho1 Ho 0.23048 0.46095 0.57261 1.00000
  Ho2 Ho 0.29839 0.59678 0.98327 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.70161 0.40322 0.01673 1.00000
  Ho5 Ho 0.76952 0.53905 0.42739 1.00000
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