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Dy3ErAg4

Alexandria ALEX

Alex-ID: agm017126836 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy3ErAg4
Alex-ID
agm017126836
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.19
ų
Cell a
8.0767
Å
Cell b
8.0767
Å
Cell c
8.0767
Å
α angle
142.82
°
β angle
142.82
°
γ angle
53.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErAg4
Dy
3.00 · 37.5%
Er
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3238
eV/atom
Corrected total energy
-32.3695
eV
Raw total energy
-32.3695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Dy4ErAg5 Dy2ErAg3

Computed at

2024-11-14 00:41:45.120218

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: agm017126836).

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 agm017126836
data_agm017126836
_cell_length_a     8.07672
_cell_length_b     8.07672
_cell_length_c     8.07672
_cell_angle_alpha  142.81867
_cell_angle_beta   142.81867
_cell_angle_gamma  53.59751
_cell_volume       191.19196
_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
  Dy2 Dy 0.74919 0.74919 0.00000 1.00000
  Dy3 Dy 0.25081 0.25081 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.37603 0.87603 0.50000 1.00000
  Ag2 Ag 0.62397 0.12397 0.50000 1.00000
  Ag3 Ag 0.12397 0.62397 0.50000 1.00000
  Ag4 Ag 0.87603 0.37603 0.50000 1.00000
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