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AcDy3Zn4

Alexandria ALEX

Alex-ID: agm048427641 · Space group: P4/mmm (#123)

Basic Information

Formula
AcDy3Zn4
Alex-ID
agm048427641
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.78
ų
Cell a
3.6372
Å
Cell b
3.6372
Å
Cell c
14.7237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy3Zn4
Ac
1.00 · 12.5%
Dy
3.00 · 37.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-25.3955
eV
Raw total energy
-25.3955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.1137
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

DyZn AcZn

Computed at

2025-07-01 14:55:53

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: agm048427641).

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 agm048427641
data_agm048427641
_cell_length_a     3.63721
_cell_length_b     3.63721
_cell_length_c     14.72374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.78446
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.26296 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.73704 1.00000
  Zn1 Zn 0.00000 0.00000 0.84935 1.00000
  Zn2 Zn 0.00000 0.00000 0.15065 1.00000
  Zn3 Zn 0.00000 0.00000 0.37951 1.00000
  Zn4 Zn 0.00000 0.00000 0.62049 1.00000
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