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Dy4Co4B3Ru12C

Alexandria ALEX

Alex-ID: agm010977159 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Dy4Co4B3Ru12C
Alex-ID
agm010977159
Elements
5
Sites
24
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
352.14
ų
Cell a
5.4577
Å
Cell b
5.4577
Å
Cell c
13.6512
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Co4B3Ru12C
Dy
4.00 · 16.7%
Co
4.00 · 16.7%
B
3.00 · 12.5%
Ru
12.00 · 50.0%
C
1.00 · 4.2%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.1392
eV/atom
Corrected total energy
-190.8162
eV
Raw total energy
-190.8162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9223
Total magnetisation
0.1325
μB

Additional Information

Prototype ID

AB3C4D4E12_2_spg187

Decomposition

DyCo3B2 DyB2Ru3 DyCoC2 Ru DyRu2

Computed at

2024-04-06 16:04:41

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: agm010977159).

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 agm010977159
data_agm010977159
_cell_length_a     5.45769
_cell_length_b     5.45769
_cell_length_c     13.65116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       352.14251
_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 0.33333 0.66667 0.24952 1.00000
  Dy2 Dy 0.33333 0.66667 0.75048 1.00000
  Dy3 Dy 0.33333 0.66667 0.00000 1.00000
  Dy4 Dy 0.33333 0.66667 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.24953 1.00000
  Co2 Co 0.66667 0.33333 0.75047 1.00000
  Co3 Co 0.00000 0.00000 0.75194 1.00000
  Co4 Co 0.00000 0.00000 0.24806 1.00000
  B1 B 0.66667 0.33333 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.83217 0.66435 0.10494 1.00000
  Ru2 Ru 0.83347 0.66693 0.60832 1.00000
  Ru3 Ru 0.33565 0.16783 0.10494 1.00000
  Ru4 Ru 0.33307 0.16653 0.60832 1.00000
  Ru5 Ru 0.83217 0.16783 0.10494 1.00000
  Ru6 Ru 0.83347 0.16653 0.60832 1.00000
  Ru7 Ru 0.83217 0.66435 0.89506 1.00000
  Ru8 Ru 0.83347 0.66693 0.39168 1.00000
  Ru9 Ru 0.33565 0.16783 0.89506 1.00000
  Ru10 Ru 0.33307 0.16653 0.39168 1.00000
  Ru11 Ru 0.83217 0.16783 0.89506 1.00000
  Ru12 Ru 0.83347 0.16653 0.39168 1.00000
  C1 C 0.66667 0.33333 0.00000 1.00000
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