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Dy4Zn2Ag3

Alexandria ALEX

Alex-ID: agm005634603 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy4Zn2Ag3
Alex-ID
agm005634603
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
202.38
ų
Cell a
5.0151
Å
Cell b
5.0150
Å
Cell c
9.2921
Å
α angle
89.99
°
β angle
90.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Zn2Ag3
Dy
4.00 · 44.4%
Zn
2.00 · 22.2%
Ag
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.2431
eV/atom
Corrected total energy
-31.7133
eV
Raw total energy
-31.7133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1192_spg164

Decomposition

DyZn2 Dy5ZnAg4 DyAg2

Computed at

2023-06-30 22:28:45.987805

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: agm005634603).

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 agm005634603
data_agm005634603
_cell_length_a     5.01506
_cell_length_b     5.01496
_cell_length_c     9.29209
_cell_angle_alpha  89.99312
_cell_angle_beta   90.00619
_cell_angle_gamma  59.99718
_cell_volume       202.38344
_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 0.66664 0.66666 0.88594 1.00000
  Dy2 Dy 0.00007 0.99998 0.33332 1.00000
  Dy3 Dy 0.99993 0.00002 0.66668 1.00000
  Dy4 Dy 0.33336 0.33334 0.11406 1.00000
  Zn1 Zn 0.33320 0.33348 0.77783 1.00000
  Zn2 Zn 0.66680 0.66652 0.22217 1.00000
  Ag1 Ag 0.33341 0.33319 0.47692 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.66659 0.66681 0.52308 1.00000
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