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DyIn3Cu2

Alexandria ALEX

Alex-ID: agm005476782 · Space group: P6/mmm (#191)

Basic Information

Formula
DyIn3Cu2
Alex-ID
agm005476782
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
125.76
ų
Cell a
5.8312
Å
Cell b
5.8312
Å
Cell c
4.2705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyIn3Cu2
Dy
1.00 · 16.7%
In
3.00 · 50.0%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1988
eV/atom
Formation energy
-0.0618
eV/atom
Corrected total energy
-21.6033
eV
Raw total energy
-21.6033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1150
eV
DOS at Fermi level
3.2495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

DyIn3 Cu

Computed at

2023-03-20 16:43:48.097829

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: agm005476782).

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 agm005476782
data_agm005476782
_cell_length_a     5.83124
_cell_length_b     5.83124
_cell_length_c     4.27045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       125.75527
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.66667 0.33333 0.00000 1.00000
  Cu2 Cu 0.33333 0.66667 0.00000 1.00000
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