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DyZn7Ag5

Alexandria ALEX

Alex-ID: agm006068367 · Space group: Imm2 (#44)

Basic Information

Formula
DyZn7Ag5
Alex-ID
agm006068367
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
229.52
ų
Cell a
5.4534
Å
Cell b
7.0373
Å
Cell c
7.0373
Å
α angle
81.68
°
β angle
67.20
°
γ angle
67.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZn7Ag5
Dy
1.00 · 7.7%
Zn
7.00 · 53.8%
Ag
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.0769
eV/atom
Corrected total energy
-28.8078
eV
Raw total energy
-28.8078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.5015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_45_spg44

Decomposition

ZnAg2 Dy2Zn15Ag2 Dy(ZnAg)6

Computed at

2023-08-08 03:09:05.905201

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: agm006068367).

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 agm006068367
data_agm006068367
_cell_length_a     5.45345
_cell_length_b     7.03731
_cell_length_c     7.03731
_cell_angle_alpha  81.68130
_cell_angle_beta   67.20304
_cell_angle_gamma  67.20304
_cell_volume       229.52411
_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 0.00604 0.99396 0.99396 1.00000
  Zn1 Zn 0.64398 0.35602 0.35602 1.00000
  Zn2 Zn 0.34944 0.65056 0.65056 1.00000
  Zn3 Zn 0.98888 0.36369 0.65855 1.00000
  Zn4 Zn 0.98888 0.65855 0.36369 1.00000
  Zn5 Zn 0.33162 0.16838 0.16838 1.00000
  Zn6 Zn 0.50069 0.77177 0.22685 1.00000
  Zn7 Zn 0.50069 0.22685 0.77177 1.00000
  Ag1 Ag 0.49460 0.01671 0.48952 1.00000
  Ag2 Ag 0.99917 0.01671 0.48952 1.00000
  Ag3 Ag 0.49460 0.48952 0.01671 1.00000
  Ag4 Ag 0.99917 0.48952 0.01671 1.00000
  Ag5 Ag 0.70224 0.79776 0.79776 1.00000
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