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Dy(BRu)2

Alexandria ALEX

Alex-ID: agm002137201 · Space group: Fddd (#70)

Basic Information

Formula
Dy(BRu)2
Alex-ID
agm002137201
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
144.50
ų
Cell a
5.5701
Å
Cell b
5.5701
Å
Cell c
5.8921
Å
α angle
109.74
°
β angle
109.74
°
γ angle
106.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(BRu)2
Ru
4.00 · 40.0%
B
4.00 · 40.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5435
eV/atom
Corrected total energy
-78.4552
eV
Raw total energy
-78.4551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
2.5222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_172_spg15

Decomposition

Dy(BRu)2

Computed at

2018-06-01 17:00:15

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: agm002137201).

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 agm002137201
data_agm002137201
_cell_length_a     5.57007
_cell_length_b     5.57007
_cell_length_c     5.89205
_cell_angle_alpha  109.73633
_cell_angle_beta   109.73633
_cell_angle_gamma  106.62400
_cell_volume       144.50059
_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
  Ru1 Ru 0.61121 0.11111 0.22216 1.00000
  Ru2 Ru 0.88889 0.38879 0.77784 1.00000
  Ru3 Ru 0.36111 0.36121 0.72216 1.00000
  Ru4 Ru 0.63879 0.63889 0.27784 1.00000
  B1 B 0.93943 0.06057 0.50000 1.00000
  B2 B 0.56067 0.43933 0.50000 1.00000
  B3 B 0.68933 0.31067 1.00000 1.00000
  B4 B 0.31057 0.68943 0.00000 1.00000
  Dy1 Dy 0.24999 0.75001 0.50000 1.00000
  Dy2 Dy 0.00001 0.99999 0.00000 1.00000
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