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Sr9Dy3Sc2

Alexandria ALEX

Alex-ID: agm012564052 · Space group: P1 (#1)

Basic Information

Formula
Sr9Dy3Sc2
Alex-ID
agm012564052
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
605.72
ų
Cell a
8.1519
Å
Cell b
7.5808
Å
Cell c
11.0443
Å
α angle
77.96
°
β angle
68.23
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr9Dy3Sc2
Sr
9.00 · 64.3%
Dy
3.00 · 21.4%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1990
eV/atom
Formation energy
0.1990
eV/atom
Corrected total energy
-38.8938
eV
Raw total energy
-38.8938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.5955
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A2B3C9_1603_spg1

Decomposition

Sr Dy Sc

Computed at

2024-07-19 17:57:54.580186

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: agm012564052).

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 agm012564052
data_agm012564052
_cell_length_a     8.15189
_cell_length_b     7.58085
_cell_length_c     11.04433
_cell_angle_alpha  77.95766
_cell_angle_beta   68.22789
_cell_angle_gamma  74.30940
_cell_volume       605.71886
_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 0.50106 0.01633 0.45363 1.00000
  Sr2 Sr 0.11784 0.26877 0.08243 1.00000
  Sr3 Sr 0.88252 0.72127 0.85546 1.00000
  Sr4 Sr 0.36207 0.71986 0.86513 1.00000
  Sr5 Sr 0.63252 0.26430 0.08124 1.00000
  Sr6 Sr 0.05996 0.21919 0.73406 1.00000
  Sr7 Sr 0.00568 0.99242 0.45557 1.00000
  Sr8 Sr 0.45041 0.78111 0.18634 1.00000
  Sr9 Sr 0.56129 0.20795 0.73687 1.00000
  Dy1 Dy 0.93291 0.76370 0.20421 1.00000
  Dy2 Dy 0.78079 0.60404 0.56376 1.00000
  Dy3 Dy 0.18208 0.43119 0.36142 1.00000
  Sc1 Sc 0.70644 0.42558 0.36048 1.00000
  Sc2 Sc 0.32443 0.58429 0.55941 1.00000
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