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DyZnAg3

Alexandria ALEX

Alex-ID: agm005779051 · Space group: P2_1/m (#11)

Basic Information

Formula
DyZnAg3
Alex-ID
agm005779051
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.19
ų
Cell a
4.6620
Å
Cell b
6.0690
Å
Cell c
6.8882
Å
α angle
94.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZnAg3
Dy
2.00 · 20.0%
Zn
2.00 · 20.0%
Ag
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.2057
eV/atom
Corrected total energy
-30.9286
eV
Raw total energy
-30.9286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
3.9835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5292_spg6

Decomposition

Dy14Ag51 Dy2Zn3Ag4 Ag

Computed at

2023-07-06 06:15:18.991941

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: agm005779051).

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 agm005779051
data_agm005779051
_cell_length_a     4.66204
_cell_length_b     6.06900
_cell_length_c     6.88817
_cell_angle_alpha  94.86053
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       194.19243
_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 0.38100 0.58615 0.16377 1.00000
  Dy2 Dy 0.88100 0.08863 0.64229 1.00000
  Zn1 Zn 0.38100 0.77915 0.58958 1.00000
  Zn2 Zn 0.88100 0.89563 0.21648 1.00000
  Ag1 Ag 0.88100 0.54024 0.45456 1.00000
  Ag2 Ag 0.38100 0.13453 0.35150 1.00000
  Ag3 Ag 0.88100 0.66627 0.86342 1.00000
  Ag4 Ag 0.88100 0.27796 0.08029 1.00000
  Ag5 Ag 0.38100 0.39682 0.72578 1.00000
  Ag6 Ag 0.38100 0.00851 0.94264 1.00000
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