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Dy2MgZn3

Alexandria ALEX

Alex-ID: agm003435596 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy2MgZn3
Alex-ID
agm003435596
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
126.90
ų
Cell a
3.5060
Å
Cell b
3.5060
Å
Cell c
10.3233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MgZn3
Dy
2.00 · 33.3%
Mg
1.00 · 16.7%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.2670
eV/atom
Corrected total energy
-16.2390
eV
Raw total energy
-16.2390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
3.1986
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Dy3MgZn4 DyMgZn2

Computed at

2022-02-13 14:12:25.418006

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: agm003435596).

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 agm003435596
data_agm003435596
_cell_length_a     3.50602
_cell_length_b     3.50602
_cell_length_c     10.32328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.89580
_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 0.50000 0.50000 0.82690 1.00000
  Dy2 Dy 0.50000 0.50000 0.17310 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.64711 1.00000
  Zn3 Zn 0.00000 0.00000 0.35289 1.00000
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