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Dy8Cu4I

Alexandria ALEX

Alex-ID: agm097784841 · Space group: Pm (#6)

Basic Information

Formula
Dy8Cu4I
Alex-ID
agm097784841
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
333.00
ų
Cell a
3.6670
Å
Cell b
10.7109
Å
Cell c
9.6134
Å
α angle
61.88
°
β angle
89.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Cu4I
Dy
8.00 · 61.5%
Cu
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
-0.1062
eV/atom
Corrected total energy
-56.4004
eV
Raw total energy
-56.4003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_786_spg8

Decomposition

Dy DyCu DyI3

Computed at

2025-06-13 21:33:42

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: agm097784841).

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 agm097784841
data_agm097784841
_cell_length_a     3.66696
_cell_length_b     10.71093
_cell_length_c     9.61336
_cell_angle_alpha  61.87774
_cell_angle_beta   89.97296
_cell_angle_gamma  89.99238
_cell_volume       333.00379
_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 0.34681 0.28437 0.10119 1.00000
  Dy2 Dy 0.34627 0.67930 0.30351 1.00000
  Dy3 Dy 0.34575 0.74353 0.62761 1.00000
  Dy4 Dy 0.84546 0.00418 0.69707 1.00000
  Dy5 Dy 0.84641 0.96968 0.31269 1.00000
  Dy6 Dy 0.84646 0.36463 0.36625 1.00000
  Dy7 Dy 0.34582 0.34575 0.70489 1.00000
  Dy8 Dy 0.34647 0.61412 0.99940 1.00000
  Cu1 Cu 0.84615 0.79614 0.03900 1.00000
  Cu2 Cu 0.84581 0.48519 0.85408 1.00000
  Cu3 Cu 0.84575 0.57299 0.55028 1.00000
  Cu4 Cu 0.34567 0.10396 0.44410 1.00000
  I1 I 0.34718 0.03615 0.99994 1.00000
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