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DyEr5

Alexandria ALEX

Alex-ID: agm010196743 · Space group: C2/m (#12)

Basic Information

Formula
DyEr5
Alex-ID
agm010196743
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.38
ų
Cell a
3.4950
Å
Cell b
6.0664
Å
Cell c
9.2751
Å
α angle
102.43
°
β angle
79.12
°
γ angle
106.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr5
Dy
1.00 · 16.7%
Er
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-27.2803
eV
Raw total energy
-27.2803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.2811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_208_spg12

Decomposition

DyEr5

Computed at

2024-05-09 15:39:53.773055

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: agm010196743).

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 agm010196743
data_agm010196743
_cell_length_a     3.49499
_cell_length_b     6.06644
_cell_length_c     9.27515
_cell_angle_alpha  102.42875
_cell_angle_beta   79.12158
_cell_angle_gamma  106.54906
_cell_volume       182.37594
_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 0.66653 0.50045 0.16713 1.00000
  Er2 Er 0.33341 0.00005 0.33387 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Er4 Er 0.66659 0.99995 0.66613 1.00000
  Er5 Er 0.33347 0.49955 0.83287 1.00000
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