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Dy2ErAu4

Alexandria ALEX

Alex-ID: agm003465477 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2ErAu4
Alex-ID
agm003465477
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.21
ų
Cell a
5.2696
Å
Cell b
5.2696
Å
Cell c
8.2441
Å
α angle
108.64
°
β angle
108.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ErAu4
Dy
2.00 · 28.6%
Er
1.00 · 14.3%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6082
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-28.7912
eV
Raw total energy
-28.7912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_156_spg139

Decomposition

ErAu2 DyAu

Computed at

2022-02-17 05:38:11.228667

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: agm003465477).

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 agm003465477
data_agm003465477
_cell_length_a     5.26956
_cell_length_b     5.26956
_cell_length_c     8.24412
_cell_angle_alpha  108.63846
_cell_angle_beta   108.63846
_cell_angle_gamma  90.00000
_cell_volume       204.20803
_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 0.61656 0.61656 0.23312 1.00000
  Dy2 Dy 0.38344 0.38344 0.76688 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.80972 0.80972 0.61945 1.00000
  Au2 Au 0.19028 0.19028 0.38055 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
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