Navigation

HEAS Data Platform · Materials Science Database

Dy2Be3ZnAu4

Alexandria ALEX

Alex-ID: agm004534643 · Space group: P-4m2 (#115)

Basic Information

Formula
Dy2Be3ZnAu4
Alex-ID
agm004534643
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
173.88
ų
Cell a
4.3055
Å
Cell b
4.3055
Å
Cell c
9.3802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Be3ZnAu4
Dy
2.00 · 20.0%
Be
3.00 · 30.0%
Zn
1.00 · 10.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.4623
eV/atom
Corrected total energy
-39.3973
eV
Raw total energy
-39.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

DyZn3Au2 DyBe13 Dy(ZnAu2)2 DyAu2

Computed at

2022-06-21 02:50:59.910762

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: agm004534643).

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 agm004534643
data_agm004534643
_cell_length_a     4.30548
_cell_length_b     4.30548
_cell_length_c     9.38015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.88151
_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 0.00000 0.25052 1.00000
  Dy2 Dy 0.00000 0.50000 0.74948 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.88842 1.00000
  Be3 Be 0.00000 0.50000 0.11158 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.64453 1.00000
  Au4 Au 0.00000 0.50000 0.35547 1.00000
Get direct link