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Dy4Co2Cl5

Alexandria ALEX

Alex-ID: agm005684827 · Space group: Immm (#71)

Basic Information

Formula
Dy4Co2Cl5
Alex-ID
agm005684827
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
369.47
ų
Cell a
3.6913
Å
Cell b
8.1254
Å
Cell c
13.1019
Å
α angle
108.06
°
β angle
98.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Co2Cl5
Dy
4.00 · 36.4%
Co
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2960
eV/atom
Formation energy
-1.4649
eV/atom
Corrected total energy
-55.0455
eV
Raw total energy
-55.0455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.2276
Total magnetisation
0.7635
μB

Additional Information

Prototype ID

A2B4C5_234_spg71

Decomposition

Dy5Co2 Dy6CoCl10 DyCoCl

Computed at

2023-06-24 06:32:06.577320

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: agm005684827).

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 agm005684827
data_agm005684827
_cell_length_a     3.69134
_cell_length_b     8.12536
_cell_length_c     13.10192
_cell_angle_alpha  108.06404
_cell_angle_beta   98.10854
_cell_angle_gamma  89.99999
_cell_volume       369.46795
_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 0.64489 0.64491 0.28982 1.00000
  Dy2 Dy 1.00000 0.28540 1.00000 1.00000
  Dy3 Dy 0.35511 0.35509 0.71018 1.00000
  Dy4 Dy 0.00000 0.71460 0.00000 1.00000
  Co1 Co 0.54379 0.54376 0.08751 1.00000
  Co2 Co 0.45621 0.45624 0.91249 1.00000
  Cl1 Cl 0.17434 0.45564 0.34868 1.00000
  Cl2 Cl 0.82566 0.54436 0.65132 1.00000
  Cl3 Cl 0.17434 0.89304 0.34868 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.82566 0.10696 0.65132 1.00000
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