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Dy2Co3B4

Alexandria ALEX

Alex-ID: agm003342425 · Space group: Fmmm (#69)

Basic Information

Formula
Dy2Co3B4
Alex-ID
agm003342425
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
117.24
ų
Cell a
4.8102
Å
Cell b
4.8102
Å
Cell c
6.2795
Å
α angle
101.45
°
β angle
101.45
°
γ angle
118.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Co3B4
Dy
2.00 · 22.2%
Co
3.00 · 33.3%
B
4.00 · 44.4%

Energy & Stability

Energy above hull
0.5173
eV/atom
Formation energy
-0.0457
eV/atom
Corrected total energy
-57.7001
eV
Raw total energy
-57.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0451
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C4_280_spg69

Decomposition

Dy5(CoB3)2 Dy4CoB14 Dy(CoB)2

Computed at

2022-01-27 00:13:25.073818

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: agm003342425).

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 agm003342425
data_agm003342425
_cell_length_a     4.81016
_cell_length_b     4.81016
_cell_length_c     6.27947
_cell_angle_alpha  101.44954
_cell_angle_beta   101.44954
_cell_angle_gamma  118.79779
_cell_volume       117.24369
_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 0.64929 0.64929 0.29857 1.00000
  Dy2 Dy 0.35071 0.35071 0.70143 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  B1 B 0.04430 0.70856 0.75286 1.00000
  B2 B 0.70856 0.04430 0.75286 1.00000
  B3 B 0.95570 0.29144 0.24714 1.00000
  B4 B 0.29144 0.95570 0.24714 1.00000
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