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Gd2Dy9Lu

Alexandria ALEX

Alex-ID: agm101674571 · Space group: P6/mmm (#191)

Basic Information

Formula
Gd2Dy9Lu
Alex-ID
agm101674571
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
377.59
ų
Cell a
11.1820
Å
Cell b
11.1820
Å
Cell c
3.4860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2Dy9Lu
Gd
2.00 · 16.7%
Dy
9.00 · 75.0%
Lu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
0.0647
eV/atom
Corrected total energy
-73.3397
eV
Raw total energy
-73.3397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.9985
Total magnetisation
14.1765
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Gd3Lu DyLu5 Dy

Computed at

2025-05-19 16:34:48

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: agm101674571).

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 agm101674571
data_agm101674571
_cell_length_a     11.18200
_cell_length_b     11.18200
_cell_length_c     3.48597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97054
_cell_volume       377.59183
_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
  Gd1 Gd 0.83323 0.16677 0.00000 1.00000
  Gd2 Gd 0.16677 0.83323 0.00000 1.00000
  Dy1 Dy 0.67386 0.32614 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.67409 0.84805 0.50000 1.00000
  Dy5 Dy 0.32614 0.67386 0.50000 1.00000
  Dy6 Dy 0.84805 0.67409 0.50000 1.00000
  Dy7 Dy 0.32591 0.15195 0.50000 1.00000
  Dy8 Dy 0.00000 0.50000 0.00000 1.00000
  Dy9 Dy 0.15195 0.32591 0.50000 1.00000
  Lu1 Lu 0.50000 0.50000 0.00000 1.00000
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