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Dy6Er2Zr

Alexandria ALEX

Alex-ID: agm005692168 · Space group: P-6m2 (#187)

Basic Information

Formula
Dy6Er2Zr
Alex-ID
agm005692168
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
276.54
ų
Cell a
3.5233
Å
Cell b
3.5233
Å
Cell c
25.7236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Er2Zr
Dy
6.00 · 66.7%
Er
2.00 · 22.2%
Zr
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
0.0729
eV/atom
Corrected total energy
-44.6400
eV
Raw total energy
-44.6400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.5320
Total magnetisation
0.8091
μB

Additional Information

Prototype ID

AB2C6_374_spg187

Decomposition

Dy5Er4 Dy7Er2 Zr

Computed at

2023-07-10 20:39:28.044340

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: agm005692168).

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 agm005692168
data_agm005692168
_cell_length_a     3.52331
_cell_length_b     3.52331
_cell_length_c     25.72361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       276.54443
_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 0.66667 0.33333 0.89899 1.00000
  Dy2 Dy 0.33333 0.66667 0.43304 1.00000
  Dy3 Dy 0.33333 0.66667 0.78534 1.00000
  Dy4 Dy 0.33333 0.66667 0.21466 1.00000
  Dy5 Dy 0.33333 0.66667 0.56696 1.00000
  Dy6 Dy 0.66667 0.33333 0.10101 1.00000
  Er1 Er 0.66667 0.33333 0.32499 1.00000
  Er2 Er 0.66667 0.33333 0.67501 1.00000
  Zr1 Zr 0.33333 0.66667 0.00000 1.00000
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