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Sm8InAg2

Alexandria ALEX

Alex-ID: agm003530200 · Space group: C2/m (#12)

Basic Information

Formula
Sm8InAg2
Alex-ID
agm003530200
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.49
ų
Cell a
5.5424
Å
Cell b
8.5104
Å
Cell c
8.5104
Å
α angle
117.41
°
β angle
99.85
°
γ angle
99.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8InAg2
Sm
8.00 · 72.7%
In
1.00 · 9.1%
Ag
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.0626
eV/atom
Corrected total energy
-46.9494
eV
Raw total energy
-46.9494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2977
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Sm3In Sm SmAg

Computed at

2022-03-13 14:12:33.437894

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: agm003530200).

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 agm003530200
data_agm003530200
_cell_length_a     5.54241
_cell_length_b     8.51043
_cell_length_c     8.51043
_cell_angle_alpha  117.40590
_cell_angle_beta   99.85047
_cell_angle_gamma  99.85047
_cell_volume       336.49006
_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 0.90509 0.91203 0.68372 1.00000
  Sm2 Sm 0.90509 0.68372 0.91203 1.00000
  Sm3 Sm 0.30412 0.60134 0.60134 1.00000
  Sm4 Sm 0.50000 0.76983 0.23017 1.00000
  Sm5 Sm 0.50000 0.23017 0.76983 1.00000
  Sm6 Sm 0.69588 0.39866 0.39866 1.00000
  Sm7 Sm 0.09491 0.31628 0.08797 1.00000
  Sm8 Sm 0.09491 0.08797 0.31628 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.30689 0.69311 1.00000
  Ag2 Ag 0.00000 0.69311 0.30689 1.00000
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