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Ac6SmY

Alexandria ALEX

Alex-ID: agm005759006 · Space group: C2/m (#12)

Basic Information

Formula
Ac6SmY
Alex-ID
agm005759006
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.69
ų
Cell a
6.3618
Å
Cell b
9.3853
Å
Cell c
9.3767
Å
α angle
40.30
°
β angle
70.17
°
γ angle
70.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6SmY
Ac
6.00 · 75.0%
Sm
1.00 · 12.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
0.1087
eV/atom
Corrected total energy
-34.9679
eV
Raw total energy
-34.9679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
14.0610
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Sm2Y SmY2 Ac

Computed at

2023-07-25 08:43:31.529070

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: agm005759006).

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 agm005759006
data_agm005759006
_cell_length_a     6.36182
_cell_length_b     9.38533
_cell_length_c     9.37666
_cell_angle_alpha  40.30288
_cell_angle_beta   70.16961
_cell_angle_gamma  70.18867
_cell_volume       337.68612
_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 0.24931 0.79346 0.70793 1.00000
  Ac2 Ac 0.38179 0.14886 0.08757 1.00000
  Ac3 Ac 0.88158 0.58705 0.64980 1.00000
  Ac4 Ac 0.61821 0.85114 0.91243 1.00000
  Ac5 Ac 0.75069 0.20654 0.29207 1.00000
  Ac6 Ac 0.11842 0.41295 0.35020 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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