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Dy3Co2As3

Alexandria ALEX

Alex-ID: agm011453499 · Space group: Cmcm (#63)

Basic Information

Formula
Dy3Co2As3
Alex-ID
agm011453499
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
300.08
ų
Cell a
5.6051
Å
Cell b
5.6051
Å
Cell c
13.9885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Co2As3
Dy
6.00 · 37.5%
Co
4.00 · 25.0%
As
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
-0.9429
eV/atom
Corrected total energy
-99.1014
eV
Raw total energy
-99.1014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
11.6782
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Co DyAs

Computed at

2024-06-29 10:38:13.379206

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: agm011453499).

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 agm011453499
data_agm011453499
_cell_length_a     5.60510
_cell_length_b     5.60510
_cell_length_c     13.98846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.93562
_cell_volume       300.08415
_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 0.07968 0.92032 0.89320 1.00000
  Dy2 Dy 0.92032 0.07968 0.39320 1.00000
  Dy3 Dy 0.07968 0.92032 0.60680 1.00000
  Dy4 Dy 0.92032 0.07968 0.10680 1.00000
  Dy5 Dy 0.36104 0.63896 0.75000 1.00000
  Dy6 Dy 0.63896 0.36104 0.25000 1.00000
  Co1 Co 0.21432 0.78568 0.39865 1.00000
  Co2 Co 0.78568 0.21432 0.89865 1.00000
  Co3 Co 0.21432 0.78568 0.10135 1.00000
  Co4 Co 0.78568 0.21432 0.60135 1.00000
  As1 As 0.36231 0.63769 0.95686 1.00000
  As2 As 0.63769 0.36231 0.45686 1.00000
  As3 As 0.36231 0.63769 0.54314 1.00000
  As4 As 0.63769 0.36231 0.04314 1.00000
  As5 As 0.65695 0.34305 0.75000 1.00000
  As6 As 0.34305 0.65695 0.25000 1.00000
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