Navigation

HEAS Data Platform · Materials Science Database

DyErAu5

Alexandria ALEX

Alex-ID: agm005796889 · Space group: C2/c (#15)

Basic Information

Formula
DyErAu5
Alex-ID
agm005796889
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
293.87
ų
Cell a
5.2791
Å
Cell b
5.2791
Å
Cell c
11.2856
Å
α angle
101.30
°
β angle
101.30
°
γ angle
100.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErAu5
Dy
2.00 · 14.3%
Er
2.00 · 14.3%
Au
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.6705
eV/atom
Corrected total energy
-60.4940
eV
Raw total energy
-60.4940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
6.9308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

DyAu3 ErAu2

Computed at

2023-07-14 02:07:28.391774

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: agm005796889).

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 agm005796889
data_agm005796889
_cell_length_a     5.27909
_cell_length_b     5.27909
_cell_length_c     11.28562
_cell_angle_alpha  101.30420
_cell_angle_beta   101.30420
_cell_angle_gamma  100.87642
_cell_volume       293.87496
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.56358 0.43642 0.25000 1.00000
  Er2 Er 0.43642 0.56358 0.75000 1.00000
  Au1 Au 0.03951 0.55091 0.14740 1.00000
  Au2 Au 0.76129 0.47659 0.54161 1.00000
  Au3 Au 0.55091 0.03951 0.64740 1.00000
  Au4 Au 0.92916 0.07084 0.25000 1.00000
  Au5 Au 0.52341 0.23871 0.95839 1.00000
  Au6 Au 0.47659 0.76129 0.04161 1.00000
  Au7 Au 0.07084 0.92916 0.75000 1.00000
  Au8 Au 0.44909 0.96049 0.35260 1.00000
  Au9 Au 0.23871 0.52341 0.45839 1.00000
  Au10 Au 0.96049 0.44909 0.85260 1.00000
Get direct link