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Dy2Y3HoSe6

Alexandria ALEX

Alex-ID: agm004600331 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y3HoSe6
Alex-ID
agm004600331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.40
ų
Cell a
7.0644
Å
Cell b
7.0644
Å
Cell c
7.0762
Å
α angle
99.54
°
β angle
99.54
°
γ angle
120.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y3HoSe6
Dy
2.00 · 16.7%
Y
3.00 · 25.0%
Ho
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.7509
eV/atom
Corrected total energy
-75.1297
eV
Raw total energy
-75.1297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
5.6227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Dy3Ho2Se5 DyY4Se5 Y4HoSe5

Computed at

2022-06-29 14:26:48.382790

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: agm004600331).

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 agm004600331
data_agm004600331
_cell_length_a     7.06443
_cell_length_b     7.06443
_cell_length_c     7.07623
_cell_angle_alpha  99.53780
_cell_angle_beta   99.53780
_cell_angle_gamma  120.33149
_cell_volume       287.40443
_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 0.33317 0.66683 0.00000 1.00000
  Dy2 Dy 0.66683 0.33317 0.00000 1.00000
  Y1 Y 0.16776 0.83224 0.50000 1.00000
  Y2 Y 0.83224 0.16776 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91738 0.58541 0.75202 1.00000
  Se2 Se 0.75089 0.75089 0.24878 1.00000
  Se3 Se 0.08262 0.41459 0.24798 1.00000
  Se4 Se 0.58541 0.91738 0.75202 1.00000
  Se5 Se 0.24911 0.24911 0.75122 1.00000
  Se6 Se 0.41459 0.08262 0.24798 1.00000
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