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Dy3(BRu)4

Alexandria ALEX

Alex-ID: agm003380449 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(BRu)4
Alex-ID
agm003380449
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.01
ų
Cell a
4.3029
Å
Cell b
3.3950
Å
Cell c
11.7096
Å
α angle
81.66
°
β angle
74.56
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(BRu)4
Dy
3.00 · 27.3%
B
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.4344
eV/atom
Corrected total energy
-82.4023
eV
Raw total energy
-82.4023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_67_spg12

Decomposition

Dy(BRu)2 Dy4Ru3 DyB2Ru

Computed at

2022-02-09 01:27:23.817708

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: agm003380449).

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 agm003380449
data_agm003380449
_cell_length_a     4.30293
_cell_length_b     3.39496
_cell_length_c     11.70956
_cell_angle_alpha  81.66021
_cell_angle_beta   74.55726
_cell_angle_gamma  89.92668
_cell_volume       163.01226
_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 0.20639 0.64752 0.70399 1.00000
  Dy2 Dy 0.79366 0.35250 0.29600 1.00000
  Dy3 Dy 0.00003 0.00002 0.99999 1.00000
  B1 B 0.64686 0.11232 0.77270 1.00000
  B2 B 0.34556 0.24167 0.51453 1.00000
  B3 B 0.65441 0.75833 0.48548 1.00000
  B4 B 0.35319 0.88772 0.22731 1.00000
  Ru1 Ru 0.58148 0.55877 0.88014 1.00000
  Ru2 Ru 0.41861 0.44130 0.11981 1.00000
  Ru3 Ru 0.20929 0.79015 0.41927 1.00000
  Ru4 Ru 0.79068 0.20985 0.58075 1.00000
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