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Ac2Sm12Dy5

Alexandria ALEX

Alex-ID: agm005686825 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Sm12Dy5
Alex-ID
agm005686825
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
656.75
ų
Cell a
11.6835
Å
Cell b
8.8272
Å
Cell c
9.5344
Å
α angle
70.09
°
β angle
90.00
°
γ angle
131.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm12Dy5
Ac
2.00 · 10.5%
Sm
12.00 · 63.2%
Dy
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
0.1239
eV/atom
Corrected total energy
-85.5631
eV
Raw total energy
-85.5631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

Sm3Dy5 Ac Sm

Computed at

2023-06-26 08:22:14.777490

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: agm005686825).

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 agm005686825
data_agm005686825
_cell_length_a     11.68349
_cell_length_b     8.82721
_cell_length_c     9.53440
_cell_angle_alpha  70.09170
_cell_angle_beta   90.00000
_cell_angle_gamma  131.43640
_cell_volume       656.74795
_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 0.73496 1.00000 0.00000 1.00000
  Ac2 Ac 0.26504 0.00000 1.00000 1.00000
  Sm1 Sm 0.12740 0.25481 0.05745 1.00000
  Sm2 Sm 0.05375 0.61967 0.80047 1.00000
  Sm3 Sm 0.56592 0.61967 0.80047 1.00000
  Sm4 Sm 0.17311 0.78037 0.42498 1.00000
  Sm5 Sm 0.60726 0.78037 0.42498 1.00000
  Sm6 Sm 0.42263 0.84526 0.77586 1.00000
  Sm7 Sm 0.57737 0.15474 0.22414 1.00000
  Sm8 Sm 0.82689 0.21963 0.57502 1.00000
  Sm9 Sm 0.39274 0.21963 0.57502 1.00000
  Sm10 Sm 0.94625 0.38033 0.19953 1.00000
  Sm11 Sm 0.43408 0.38033 0.19953 1.00000
  Sm12 Sm 0.87260 0.74519 0.94255 1.00000
  Dy1 Dy 0.18969 0.37938 0.66924 1.00000
  Dy2 Dy 0.30708 0.61415 0.24139 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.69292 0.38585 0.75861 1.00000
  Dy5 Dy 0.81031 0.62062 0.33076 1.00000
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