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SmY6In

Alexandria ALEX

Alex-ID: agm003764708 · Space group: R-3 (#148)

Basic Information

Formula
SmY6In
Alex-ID
agm003764708
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
252.88
ų
Cell a
9.2783
Å
Cell b
8.6447
Å
Cell c
6.3403
Å
α angle
47.00
°
β angle
42.99
°
γ angle
57.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY6In
Sm
1.00 · 12.5%
Y
6.00 · 75.0%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.0143
eV/atom
Corrected total energy
-46.3855
eV
Raw total energy
-46.3855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.1378
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

Sm2Y7 SmY8 Y2In

Computed at

2022-04-20 07:50:44.954232

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: agm003764708).

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 agm003764708
data_agm003764708
_cell_length_a     9.27830
_cell_length_b     8.64472
_cell_length_c     6.34027
_cell_angle_alpha  47.00300
_cell_angle_beta   42.98774
_cell_angle_gamma  57.55346
_cell_volume       252.88160
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.03624 0.45790 0.74634 1.00000
  Y2 Y 0.75946 0.96380 0.73452 1.00000
  Y3 Y 0.54239 0.24036 0.18149 1.00000
  Y4 Y 0.24054 0.03620 0.26548 1.00000
  Y5 Y 0.96376 0.54210 0.25366 1.00000
  Y6 Y 0.45761 0.75964 0.81851 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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