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AcSmY5

Alexandria ALEX

Alex-ID: agm005756243 · Space group: C2/c (#15)

Basic Information

Formula
AcSmY5
Alex-ID
agm005756243
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
499.74
ų
Cell a
7.0865
Å
Cell b
8.6902
Å
Cell c
8.6902
Å
α angle
98.92
°
β angle
102.25
°
γ angle
102.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSmY5
Ac
2.00 · 14.3%
Sm
2.00 · 14.3%
Y
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
0.1989
eV/atom
Corrected total energy
-79.5095
eV
Raw total energy
-79.5095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
21.7180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_381_spg15

Decomposition

Sm2Y7 SmY8 Ac

Computed at

2023-07-15 09:03:21.954980

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: agm005756243).

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 agm005756243
data_agm005756243
_cell_length_a     7.08653
_cell_length_b     8.69018
_cell_length_c     8.69018
_cell_angle_alpha  98.91932
_cell_angle_beta   102.24865
_cell_angle_gamma  102.24865
_cell_volume       499.74210
_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 0.75000 0.34604 0.15396 1.00000
  Ac2 Ac 0.25000 0.65396 0.84604 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.53206 0.89779 0.65351 1.00000
  Y2 Y 0.63983 0.77711 0.23408 1.00000
  Y3 Y 0.03206 0.15351 0.39779 1.00000
  Y4 Y 0.75000 0.61124 0.88876 1.00000
  Y5 Y 0.86017 0.26592 0.72289 1.00000
  Y6 Y 0.13983 0.73408 0.27711 1.00000
  Y7 Y 0.25000 0.38876 0.11124 1.00000
  Y8 Y 0.96794 0.84649 0.60221 1.00000
  Y9 Y 0.36017 0.22289 0.76592 1.00000
  Y10 Y 0.46794 0.10221 0.34649 1.00000
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