Navigation

HEAS Data Platform · Materials Science Database

Dy3CuI3

Alexandria ALEX

Alex-ID: agm005919082 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Dy3CuI3
Alex-ID
agm005919082
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
884.54
ų
Cell a
10.4740
Å
Cell b
10.4740
Å
Cell c
10.4740
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3CuI3
Dy
12.00 · 42.9%
Cu
4.00 · 14.3%
I
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.8327
eV/atom
Corrected total energy
-113.8010
eV
Raw total energy
-113.8010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
21.8775
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

Dy DyCu DyI3

Computed at

2023-08-07 19:13:12.043059

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: agm005919082).

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 agm005919082
data_agm005919082
_cell_length_a     10.47402
_cell_length_b     10.47402
_cell_length_c     10.47402
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47124
_cell_angle_gamma  109.47122
_cell_volume       884.54184
_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 0.95686 0.47843 0.22843 1.00000
  Dy2 Dy 0.52157 0.04314 0.27157 1.00000
  Dy3 Dy 0.25000 0.02157 0.47843 1.00000
  Dy4 Dy 0.97843 0.75000 0.02157 1.00000
  Dy5 Dy 0.97843 0.22843 0.45686 1.00000
  Dy6 Dy 0.77157 0.02157 0.04314 1.00000
  Dy7 Dy 0.72843 0.45686 0.47843 1.00000
  Dy8 Dy 0.77157 0.75000 0.22843 1.00000
  Dy9 Dy 0.54314 0.27157 0.02157 1.00000
  Dy10 Dy 0.25000 0.22843 0.27157 1.00000
  Dy11 Dy 0.72843 0.27157 0.75000 1.00000
  Dy12 Dy 0.52157 0.47843 0.75000 1.00000
  Cu1 Cu 0.75000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.25000 0.50000 1.00000
  Cu3 Cu 0.75000 0.25000 0.25000 1.00000
  Cu4 Cu 0.00000 0.00000 0.25000 1.00000
  I1 I 0.24135 0.99135 0.98271 1.00000
  I2 I 0.75000 0.75865 0.74135 1.00000
  I3 I 0.48271 0.74135 0.99135 1.00000
  I4 I 0.00865 0.25000 0.99135 1.00000
  I5 I 0.25865 0.74135 0.25000 1.00000
  I6 I 0.49135 0.50865 0.25000 1.00000
  I7 I 0.24135 0.25000 0.75865 1.00000
  I8 I 0.25865 0.51729 0.50865 1.00000
  I9 I 0.75000 0.99135 0.50865 1.00000
  I10 I 0.01729 0.50865 0.75865 1.00000
  I11 I 0.00865 0.75865 0.51729 1.00000
  I12 I 0.49135 0.98271 0.74135 1.00000
Get direct link