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Ac8SmY6

Alexandria ALEX

Alex-ID: agm006014387 · Space group: P-3 (#147)

Basic Information

Formula
Ac8SmY6
Alex-ID
agm006014387
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
623.10
ų
Cell a
7.1712
Å
Cell b
10.0165
Å
Cell c
10.0165
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8SmY6
Ac
8.00 · 53.3%
Sm
1.00 · 6.7%
Y
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2506
eV/atom
Formation energy
0.2483
eV/atom
Corrected total energy
-72.6454
eV
Raw total energy
-72.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_181_spg147

Decomposition

Sm2Y7 SmY8 Ac

Computed at

2023-08-31 19:34:32.803877

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: agm006014387).

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 agm006014387
data_agm006014387
_cell_length_a     7.17124
_cell_length_b     10.01653
_cell_length_c     10.01653
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       623.10186
_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 0.88482 0.95059 0.30731 1.00000
  Ac2 Ac 0.88482 0.69269 0.64328 1.00000
  Ac3 Ac 0.88482 0.35672 0.04941 1.00000
  Ac4 Ac 0.11518 0.04941 0.69269 1.00000
  Ac5 Ac 0.11518 0.30731 0.35672 1.00000
  Ac6 Ac 0.11518 0.64328 0.95059 1.00000
  Ac7 Ac 0.72737 0.33333 0.66667 1.00000
  Ac8 Ac 0.27263 0.66667 0.33333 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.59772 0.67047 0.03590 1.00000
  Y2 Y 0.59772 0.96410 0.63458 1.00000
  Y3 Y 0.59772 0.36542 0.32953 1.00000
  Y4 Y 0.40228 0.32953 0.96410 1.00000
  Y5 Y 0.40228 0.03590 0.36542 1.00000
  Y6 Y 0.40228 0.63458 0.67047 1.00000
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