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Dy2Y6Ho3In

Alexandria ALEX

Alex-ID: agm004630652 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y6Ho3In
Alex-ID
agm004630652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.49
ų
Cell a
6.1015
Å
Cell b
6.1015
Å
Cell c
11.6459
Å
α angle
95.03
°
β angle
95.03
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y6Ho3In
Dy
2.00 · 16.7%
Y
6.00 · 50.0%
Ho
3.00 · 25.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0369
eV/atom
Corrected total energy
-64.9337
eV
Raw total energy
-64.9337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
17.3190
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Dy5Ho Dy2Ho7 Y5Ho Y2In

Computed at

2022-06-30 19:50:23.574504

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: agm004630652).

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 agm004630652
data_agm004630652
_cell_length_a     6.10149
_cell_length_b     6.10149
_cell_length_c     11.64592
_cell_angle_alpha  95.03405
_cell_angle_beta   95.03405
_cell_angle_gamma  120.04002
_cell_volume       369.48718
_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 0.33393 0.66607 0.00000 1.00000
  Dy2 Dy 0.66607 0.33393 0.00000 1.00000
  Y1 Y 0.91825 0.59001 0.75317 1.00000
  Y2 Y 0.75369 0.75369 0.24803 1.00000
  Y3 Y 0.08175 0.40999 0.24683 1.00000
  Y4 Y 0.59001 0.91825 0.75317 1.00000
  Y5 Y 0.24631 0.24631 0.75197 1.00000
  Y6 Y 0.40999 0.08175 0.24683 1.00000
  Ho1 Ho 0.16650 0.83350 0.50000 1.00000
  Ho2 Ho 0.83350 0.16650 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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