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Dy2Ga2CuPd

Alexandria ALEX

Alex-ID: agm053379201 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Dy2Ga2CuPd
Alex-ID
agm053379201
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
233.94
ų
Cell a
4.3959
Å
Cell b
7.0209
Å
Cell c
7.5798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ga2CuPd
Dy
4.00 · 33.3%
Ga
4.00 · 33.3%
Cu
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.6920
eV/atom
Corrected total energy
-57.5420
eV
Raw total energy
-57.5420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7144
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_301_spg26

Decomposition

DyGaPd DyGaCu

Computed at

2024-11-07 06:41:20.168391

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: agm053379201).

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 agm053379201
data_agm053379201
_cell_length_a     4.39594
_cell_length_b     7.02095
_cell_length_c     7.57982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.94101
_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 0.50000 0.48849 0.04701 1.00000
  Dy2 Dy 0.50000 0.98849 0.95299 1.00000
  Dy3 Dy 0.00000 0.50657 0.45797 1.00000
  Dy4 Dy 0.00000 0.00657 0.54203 1.00000
  Ga1 Ga 0.50000 0.30853 0.67557 1.00000
  Ga2 Ga 0.50000 0.80853 0.32443 1.00000
  Ga3 Ga 0.00000 0.68664 0.84047 1.00000
  Ga4 Ga 0.00000 0.18664 0.15953 1.00000
  Cu1 Cu 0.00000 0.79631 0.16214 1.00000
  Cu2 Cu 0.00000 0.29631 0.83786 1.00000
  Pd1 Pd 0.50000 0.21345 0.34010 1.00000
  Pd2 Pd 0.50000 0.71345 0.65990 1.00000
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