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DyCoBC

Alexandria ALEX

Alex-ID: agm002201042 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
DyCoBC
Alex-ID
agm002201042
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
96.52
ų
Cell a
3.5540
Å
Cell b
3.5540
Å
Cell c
7.6419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCoBC
C
2.00 · 25.0%
B
2.00 · 25.0%
Co
2.00 · 25.0%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.4098
eV/atom
Corrected total energy
-58.5362
eV
Raw total energy
-58.5362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
5.4425
Total magnetisation
1.1779
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

DyB2C Dy2BC2 Dy(CoB)2 DyCoC2

Computed at

2018-12-29 00:09:51

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: agm002201042).

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 agm002201042
data_agm002201042
_cell_length_a     3.55400
_cell_length_b     3.55400
_cell_length_c     7.64186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       96.52371
_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
  C1 C 0.75001 0.75000 0.15321 1.00000
  C2 C 0.25000 0.25000 0.84679 1.00000
  B1 B 0.25000 0.25000 0.64891 1.00000
  B2 B 0.75001 0.75000 0.35109 1.00000
  Co1 Co 0.75001 0.25000 0.50000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Dy1 Dy 0.75001 0.75000 0.83365 1.00000
  Dy2 Dy 0.25000 0.25000 0.16635 1.00000
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