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Dy3ErCu4

Alexandria ALEX

Alex-ID: agm005940656 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy3ErCu4
Alex-ID
agm005940656
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
165.31
ų
Cell a
3.4568
Å
Cell b
3.4568
Å
Cell c
13.8348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErCu4
Er
1.00 · 12.5%
Cu
4.00 · 50.0%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.2265
eV/atom
Corrected total energy
-36.8260
eV
Raw total energy
-36.8260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.1945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

ErCu DyCu

Computed at

2023-09-23 14:06:10.420551

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: agm005940656).

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 agm005940656
data_agm005940656
_cell_length_a     3.45676
_cell_length_b     3.45676
_cell_length_c     13.83481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.31450
_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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.87789 1.00000
  Cu2 Cu 0.00000 0.00000 0.12211 1.00000
  Cu3 Cu 0.00000 0.00000 0.37486 1.00000
  Cu4 Cu 0.00000 0.00000 0.62514 1.00000
  Dy1 Dy 0.50000 0.50000 0.24885 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.75115 1.00000
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