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Dy5RuSe4

Alexandria ALEX

Alex-ID: agm006087656 · Space group: I4/m (#87)

Basic Information

Formula
Dy5RuSe4
Alex-ID
agm006087656
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
245.13
ų
Cell a
5.8298
Å
Cell b
7.1094
Å
Cell c
7.1094
Å
α angle
80.32
°
β angle
65.79
°
γ angle
65.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5RuSe4
Dy
5.00 · 50.0%
Ru
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.4438
eV/atom
Corrected total energy
-60.6954
eV
Raw total energy
-60.6954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5214
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Dy4Ru3 Dy6RuSe5 DyRu2

Computed at

2023-10-18 02:18:46

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: agm006087656).

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 agm006087656
data_agm006087656
_cell_length_a     5.82981
_cell_length_b     7.10941
_cell_length_c     7.10941
_cell_angle_alpha  80.32231
_cell_angle_beta   65.79474
_cell_angle_gamma  65.79475
_cell_volume       245.12577
_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 0.90713 0.37032 0.81743 1.00000
  Dy2 Dy 0.27745 0.81743 0.62968 1.00000
  Dy3 Dy 0.72456 0.18257 0.37032 1.00000
  Dy4 Dy 0.09488 0.62968 0.18257 1.00000
  Dy5 Dy 0.50116 0.00000 1.00000 1.00000
  Ru1 Ru 0.00107 1.00000 0.00000 1.00000
  Se1 Se 0.40740 0.40004 0.78718 1.00000
  Se2 Se 0.80744 0.78718 0.59996 1.00000
  Se3 Se 0.19458 0.21282 0.40004 1.00000
  Se4 Se 0.59462 0.59996 0.21282 1.00000
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