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Sm(Y4In)2

Alexandria ALEX

Alex-ID: agm003535142 · Space group: C2/m (#12)

Basic Information

Formula
Sm(Y4In)2
Alex-ID
agm003535142
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.50
ų
Cell a
5.7038
Å
Cell b
8.7599
Å
Cell c
8.7599
Å
α angle
118.91
°
β angle
102.19
°
γ angle
102.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Y4In)2
Sm
1.00 · 9.1%
Y
8.00 · 72.7%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.0525
eV/atom
Corrected total energy
-62.5445
eV
Raw total energy
-62.5445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8203
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

Sm2Y7 SmY8 Y2In

Computed at

2022-03-18 14:15:15.787752

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: agm003535142).

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 agm003535142
data_agm003535142
_cell_length_a     5.70378
_cell_length_b     8.75987
_cell_length_c     8.75987
_cell_angle_alpha  118.91350
_cell_angle_beta   102.18716
_cell_angle_gamma  102.18716
_cell_volume       348.50379
_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 0.00000 0.00000 1.00000
  Y1 Y 0.87918 0.90712 0.67569 1.00000
  Y2 Y 0.87918 0.67569 0.90712 1.00000
  Y3 Y 0.29566 0.59484 0.59484 1.00000
  Y4 Y 0.50000 0.78089 0.21911 1.00000
  Y5 Y 0.50000 0.21911 0.78089 1.00000
  Y6 Y 0.70434 0.40516 0.40516 1.00000
  Y7 Y 0.12082 0.32431 0.09288 1.00000
  Y8 Y 0.12082 0.09288 0.32431 1.00000
  In1 In 0.00000 0.30656 0.69344 1.00000
  In2 In 0.00000 0.69344 0.30656 1.00000
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