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Dy2ZnCo5B2

Alexandria ALEX

Alex-ID: agm005138005 · Space group: P4/mbm (#127)

Basic Information

Formula
Dy2ZnCo5B2
Alex-ID
agm005138005
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
248.62
ų
Cell a
3.0445
Å
Cell b
9.0367
Å
Cell c
9.0367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ZnCo5B2
Dy
4.00 · 20.0%
Zn
2.00 · 10.0%
Co
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.3020
eV/atom
Corrected total energy
-124.9591
eV
Raw total energy
-124.9591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.4497
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

DyCo3B2 Dy2Co17 DyCo3 DyZn2

Computed at

2022-07-14 12:59:44.276044

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: agm005138005).

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 agm005138005
data_agm005138005
_cell_length_a     3.04451
_cell_length_b     9.03667
_cell_length_c     9.03667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.61864
_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 0.00000 0.67781 0.17781 1.00000
  Dy2 Dy 0.00000 0.32219 0.82219 1.00000
  Dy3 Dy 0.00000 0.17781 0.32219 1.00000
  Dy4 Dy 0.00000 0.82219 0.67781 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.22928 0.06821 1.00000
  Co2 Co 0.50000 0.77072 0.93179 1.00000
  Co3 Co 0.50000 0.06821 0.77072 1.00000
  Co4 Co 0.50000 0.72928 0.43179 1.00000
  Co5 Co 0.50000 0.93179 0.22928 1.00000
  Co6 Co 0.50000 0.27072 0.56821 1.00000
  Co7 Co 0.50000 0.56821 0.72928 1.00000
  Co8 Co 0.50000 0.43179 0.27072 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.11848 0.61848 1.00000
  B2 B 0.00000 0.88152 0.38152 1.00000
  B3 B 0.00000 0.61848 0.88152 1.00000
  B4 B 0.00000 0.38152 0.11848 1.00000
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