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Ac(Sm2Dy)6

Alexandria ALEX

Alex-ID: agm006103264 · Space group: R-3m (#166)

Basic Information

Formula
Ac(Sm2Dy)6
Alex-ID
agm006103264
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
662.05
ų
Cell a
8.8444
Å
Cell b
8.8444
Å
Cell c
8.8444
Å
α angle
99.17
°
β angle
99.17
°
γ angle
99.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Sm2Dy)6
Ac
1.00 · 5.3%
Sm
12.00 · 63.2%
Dy
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
0.2015
eV/atom
Corrected total energy
-84.5847
eV
Raw total energy
-84.5847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.0168
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Sm3Dy5 Ac Sm

Computed at

2023-08-26 15:35:53.558794

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: agm006103264).

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 agm006103264
data_agm006103264
_cell_length_a     8.84441
_cell_length_b     8.84441
_cell_length_c     8.84441
_cell_angle_alpha  99.16946
_cell_angle_beta   99.16946
_cell_angle_gamma  99.16946
_cell_volume       662.04823
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.75931 0.24069 0.50000 1.00000
  Sm2 Sm 0.35507 0.08069 0.35507 1.00000
  Sm3 Sm 0.35507 0.35507 0.08069 1.00000
  Sm4 Sm 0.91931 0.64493 0.64493 1.00000
  Sm5 Sm 0.64493 0.64493 0.91931 1.00000
  Sm6 Sm 0.64493 0.91931 0.64493 1.00000
  Sm7 Sm 0.50000 0.75931 0.24069 1.00000
  Sm8 Sm 0.24069 0.50000 0.75931 1.00000
  Sm9 Sm 0.24069 0.75931 0.50000 1.00000
  Sm10 Sm 0.50000 0.24069 0.75931 1.00000
  Sm11 Sm 0.75931 0.50000 0.24069 1.00000
  Sm12 Sm 0.08069 0.35507 0.35507 1.00000
  Dy1 Dy 0.89706 0.34403 0.89706 1.00000
  Dy2 Dy 0.89706 0.89706 0.34403 1.00000
  Dy3 Dy 0.34403 0.89706 0.89706 1.00000
  Dy4 Dy 0.10294 0.10294 0.65597 1.00000
  Dy5 Dy 0.10294 0.65597 0.10294 1.00000
  Dy6 Dy 0.65597 0.10294 0.10294 1.00000
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