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DyCo5As3

Alexandria ALEX

Alex-ID: agm012450486 · Space group: P2_1/m (#11)

Basic Information

Formula
DyCo5As3
Alex-ID
agm012450486
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
245.71
ų
Cell a
3.7871
Å
Cell b
7.0051
Å
Cell c
9.4151
Å
α angle
79.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCo5As3
Dy
2.00 · 11.1%
Co
10.00 · 55.6%
As
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.5020
eV/atom
Corrected total energy
-117.3785
eV
Raw total energy
-117.3785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.5735
Total magnetisation
2.8689
μB

Additional Information

Prototype ID

AB3C5_88_spg11

Decomposition

DyCo5As3

Computed at

2024-10-03 16:06:15.977665

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: agm012450486).

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 agm012450486
data_agm012450486
_cell_length_a     3.78708
_cell_length_b     7.00514
_cell_length_c     9.41511
_cell_angle_alpha  79.64637
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.70662
_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 0.75000 0.81065 0.78503 1.00000
  Dy2 Dy 0.25000 0.18935 0.21497 1.00000
  Co1 Co 0.75000 0.30319 0.72395 1.00000
  Co2 Co 0.25000 0.69681 0.27605 1.00000
  Co3 Co 0.75000 0.13150 0.48970 1.00000
  Co4 Co 0.25000 0.86850 0.51030 1.00000
  Co5 Co 0.75000 0.53631 0.09107 1.00000
  Co6 Co 0.25000 0.46369 0.90893 1.00000
  Co7 Co 0.75000 0.92138 0.09649 1.00000
  Co8 Co 0.25000 0.07862 0.90351 1.00000
  Co9 Co 0.75000 0.61743 0.51635 1.00000
  Co10 Co 0.25000 0.38257 0.48365 1.00000
  As1 As 0.75000 0.43575 0.33610 1.00000
  As2 As 0.25000 0.56425 0.66390 1.00000
  As3 As 0.75000 0.25464 0.97562 1.00000
  As4 As 0.25000 0.74536 0.02438 1.00000
  As5 As 0.75000 0.89409 0.34882 1.00000
  As6 As 0.25000 0.10591 0.65118 1.00000
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