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Dy3Co2B2N3

Alexandria ALEX

Alex-ID: agm002199486 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Dy3Co2B2N3
Alex-ID
agm002199486
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.59
ų
Cell a
3.4810
Å
Cell b
3.4810
Å
Cell c
10.2511
Å
α angle
99.77
°
β angle
99.77
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Co2B2N3
B
2.00 · 20.0%
N
3.00 · 30.0%
Co
2.00 · 20.0%
Dy
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3369
eV/atom
Corrected total energy
-78.5937
eV
Raw total energy
-78.5937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0982
eV
DOS at Fermi level
2.3269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

Dy3Co2B2N3

Computed at

2018-07-09 04:39:50

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: agm002199486).

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 agm002199486
data_agm002199486
_cell_length_a     3.48097
_cell_length_b     3.48097
_cell_length_c     10.25113
_cell_angle_alpha  99.76739
_cell_angle_beta   99.76739
_cell_angle_gamma  89.99380
_cell_volume       120.58699
_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
  B1 B 0.80618 0.80618 0.61231 1.00000
  B2 B 0.19383 0.19383 0.38769 1.00000
  N1 N 0.88205 0.88205 0.76397 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.11796 0.11795 0.23603 1.00000
  Co1 Co 0.25004 0.74997 0.50000 1.00000
  Co2 Co 0.74997 0.25004 0.50000 1.00000
  Dy1 Dy 0.62411 0.62411 0.24842 1.00000
  Dy2 Dy 0.37589 0.37589 0.75158 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
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