Navigation

HEAS Data Platform · Materials Science Database

Dy4Co2I5

Alexandria ALEX

Alex-ID: agm005684713 · Space group: Immm (#71)

Basic Information

Formula
Dy4Co2I5
Alex-ID
agm005684713
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
361.66
ų
Cell a
4.0875
Å
Cell b
8.6090
Å
Cell c
11.3286
Å
α angle
112.33
°
β angle
100.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Co2I5
Dy
4.00 · 36.4%
Co
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3005
eV/atom
Formation energy
-0.6766
eV/atom
Corrected total energy
-47.8557
eV
Raw total energy
-47.8557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_397_spg12

Decomposition

Dy7CoI12 DyCoI Dy2Co2I

Computed at

2023-06-21 12:13:28.489248

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: agm005684713).

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 agm005684713
data_agm005684713
_cell_length_a     4.08750
_cell_length_b     8.60904
_cell_length_c     11.32858
_cell_angle_alpha  112.33193
_cell_angle_beta   100.39478
_cell_angle_gamma  90.00001
_cell_volume       361.66400
_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 0.66522 0.66522 0.33045 1.00000
  Dy2 Dy 0.00000 0.30369 0.00000 1.00000
  Dy3 Dy 0.33478 0.33478 0.66955 1.00000
  Dy4 Dy 1.00000 0.69631 1.00000 1.00000
  Co1 Co 0.55136 0.55136 0.10271 1.00000
  Co2 Co 0.44864 0.44864 0.89729 1.00000
  I1 I 0.16434 0.39313 0.32868 1.00000
  I2 I 0.83566 0.60687 0.67132 1.00000
  I3 I 0.16434 0.93556 0.32868 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.83566 0.06444 0.67132 1.00000
Get direct link