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SrDy9Lu2

Alexandria ALEX

Alex-ID: agm102065601 · Space group: P6/mmm (#191)

Basic Information

Formula
SrDy9Lu2
Alex-ID
agm102065601
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
393.78
ų
Cell a
11.3157
Å
Cell b
11.3157
Å
Cell c
3.5509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDy9Lu2
Sr
1.00 · 8.3%
Dy
9.00 · 75.0%
Lu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
0.0605
eV/atom
Corrected total energy
-51.4387
eV
Raw total energy
-51.4387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.2127
Total magnetisation
0.4546
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

DyLu5 Sr Dy

Computed at

2025-05-21 09:01:46

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: agm102065601).

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 agm102065601
data_agm102065601
_cell_length_a     11.31572
_cell_length_b     11.31572
_cell_length_c     3.55092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99641
_cell_volume       393.77866
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.18445 0.81555 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.18446 0.36888 0.50000 1.00000
  Dy5 Dy 0.81555 0.18445 0.50000 1.00000
  Dy6 Dy 0.36888 0.18446 0.50000 1.00000
  Dy7 Dy 0.81554 0.63112 0.50000 1.00000
  Dy8 Dy 0.50000 0.00000 0.00000 1.00000
  Dy9 Dy 0.63112 0.81554 0.50000 1.00000
  Lu1 Lu 0.33332 0.66668 0.00000 1.00000
  Lu2 Lu 0.66668 0.33332 0.00000 1.00000
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