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Ac2Sm12Y5

Alexandria ALEX

Alex-ID: agm005654916 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Sm12Y5
Alex-ID
agm005654916
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
658.79
ų
Cell a
7.0292
Å
Cell b
15.2545
Å
Cell c
16.3904
Å
α angle
154.98
°
β angle
90.76
°
γ angle
100.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm12Y5
Ac
2.00 · 10.5%
Sm
12.00 · 63.2%
Y
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
0.1055
eV/atom
Corrected total energy
-95.2105
eV
Raw total energy
-95.2105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.9486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_416_spg2

Decomposition

Sm2Y Ac Sm

Computed at

2023-06-26 19:47:36.334892

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: agm005654916).

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 agm005654916
data_agm005654916
_cell_length_a     7.02923
_cell_length_b     15.25448
_cell_length_c     16.39038
_cell_angle_alpha  154.98173
_cell_angle_beta   90.75859
_cell_angle_gamma  100.58736
_cell_volume       658.78676
_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 0.73121 0.94655 0.98669 1.00000
  Ac2 Ac 0.26879 0.05345 0.01331 1.00000
  Sm1 Sm 0.91704 0.01471 0.26452 1.00000
  Sm2 Sm 0.11250 0.60023 0.99102 1.00000
  Sm3 Sm 0.61643 0.52622 0.94395 1.00000
  Sm4 Sm 0.07922 0.44434 0.25395 1.00000
  Sm5 Sm 0.63078 0.53473 0.28168 1.00000
  Sm6 Sm 0.56814 0.93553 0.75715 1.00000
  Sm7 Sm 0.43186 0.06447 0.24285 1.00000
  Sm8 Sm 0.92078 0.55566 0.74605 1.00000
  Sm9 Sm 0.36922 0.46527 0.71832 1.00000
  Sm10 Sm 0.88750 0.39977 0.00898 1.00000
  Sm11 Sm 0.38357 0.47378 0.05605 1.00000
  Sm12 Sm 0.08296 0.98529 0.73548 1.00000
  Y1 Y 0.23093 0.46596 0.50433 1.00000
  Y2 Y 0.58116 0.05885 0.44878 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.41884 0.94115 0.55122 1.00000
  Y5 Y 0.76907 0.53404 0.49567 1.00000
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