Navigation

HEAS Data Platform · Materials Science Database

DyYEr6

Alexandria ALEX

Alex-ID: agm003764892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
DyYEr6
Alex-ID
agm003764892
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.52
ų
Cell a
6.0925
Å
Cell b
4.9715
Å
Cell c
11.6674
Å
α angle
50.33
°
β angle
69.67
°
γ angle
65.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyYEr6
Dy
1.00 · 12.5%
Y
1.00 · 12.5%
Er
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-38.2611
eV
Raw total energy
-38.2611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.0865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

Dy5Er4 YEr5 DyEr5

Computed at

2022-04-20 10:03:37.244500

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: agm003764892).

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 agm003764892
data_agm003764892
_cell_length_a     6.09250
_cell_length_b     4.97147
_cell_length_c     11.66736
_cell_angle_alpha  50.32537
_cell_angle_beta   69.67212
_cell_angle_gamma  65.98478
_cell_volume       246.51758
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.87462 0.62433 0.62559 1.00000
  Er2 Er 0.62457 0.87428 0.87560 1.00000
  Er3 Er 0.75156 0.25024 0.24928 1.00000
  Er4 Er 0.37543 0.12572 0.12440 1.00000
  Er5 Er 0.12538 0.37567 0.37441 1.00000
  Er6 Er 0.24844 0.74976 0.75072 1.00000
Get direct link