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DyZnGa2Cu

Alexandria ALEX

Alex-ID: agm058836588 · Space group: Imm2 (#44)

Basic Information

Formula
DyZnGa2Cu
Alex-ID
agm058836588
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
89.46
ų
Cell a
6.0202
Å
Cell b
6.0202
Å
Cell c
6.0202
Å
α angle
139.81
°
β angle
140.13
°
γ angle
57.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZnGa2Cu
Dy
1.00 · 20.0%
Zn
1.00 · 20.0%
Ga
2.00 · 40.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.4185
eV/atom
Corrected total energy
-18.1931
eV
Raw total energy
-18.1931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2264
eV
DOS at Fermi level
1.8416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2166_spg1

Decomposition

Dy3(ZnGa)4 Dy(ZnGa)2 Dy2Ga5Cu3 DyZn9Cu2

Computed at

2025-03-02 09:34:54

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: agm058836588).

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 agm058836588
data_agm058836588
_cell_length_a     6.02017
_cell_length_b     6.02017
_cell_length_c     6.02017
_cell_angle_alpha  139.81217
_cell_angle_beta   140.12693
_cell_angle_gamma  57.89993
_cell_volume       89.46347
_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 0.55443 0.55443 0.00000 1.00000
  Zn1 Zn 0.80535 0.30535 0.50000 1.00000
  Ga1 Ga 0.29912 0.79912 0.50000 1.00000
  Ga2 Ga 0.95288 0.95288 0.00000 1.00000
  Cu1 Cu 0.17556 0.17556 0.00000 1.00000
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