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DyEr6

Alexandria ALEX

Alex-ID: agm013674209 · Space group: R-3m (#166)

Basic Information

Formula
DyEr6
Alex-ID
agm013674209
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.08
ų
Cell a
19.6321
Å
Cell b
19.6321
Å
Cell c
19.6321
Å
α angle
10.40
°
β angle
10.40
°
γ angle
10.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr6
Dy
1.00 · 14.3%
Er
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-31.8455
eV
Raw total energy
-31.8455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.6802
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB6_50_spg166

Decomposition

DyEr15 DyEr5

Computed at

2024-12-17 14:40:40

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: agm013674209).

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 agm013674209
data_agm013674209
_cell_length_a     19.63209
_cell_length_b     19.63209
_cell_length_c     19.63209
_cell_angle_alpha  10.39899
_cell_angle_beta   10.39899
_cell_angle_gamma  10.39899
_cell_volume       214.08382
_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
  Er1 Er 0.80988 0.80988 0.80988 1.00000
  Er2 Er 0.19012 0.19012 0.19012 1.00000
  Er3 Er 0.61886 0.61886 0.61886 1.00000
  Er4 Er 0.90459 0.90459 0.90459 1.00000
  Er5 Er 0.38114 0.38114 0.38114 1.00000
  Er6 Er 0.09541 0.09541 0.09541 1.00000
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