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Sm2In5Ag3

Alexandria ALEX

Alex-ID: agm003346292 · Space group: Ibam (#72)

Basic Information

Formula
Sm2In5Ag3
Alex-ID
agm003346292
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
490.57
ų
Cell a
6.3905
Å
Cell b
9.3320
Å
Cell c
9.3320
Å
α angle
80.54
°
β angle
69.98
°
γ angle
69.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2In5Ag3
Sm
4.00 · 20.0%
In
10.00 · 50.0%
Ag
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.2432
eV/atom
Corrected total energy
-68.5616
eV
Raw total energy
-68.5616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
7.4983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

InAg7 SmInAg2 SmIn3

Computed at

2022-01-30 08:08:30.615038

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: agm003346292).

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 agm003346292
data_agm003346292
_cell_length_a     6.39050
_cell_length_b     9.33197
_cell_length_c     9.33197
_cell_angle_alpha  80.53599
_cell_angle_beta   69.97693
_cell_angle_gamma  69.97693
_cell_volume       490.57403
_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 0.13136 0.60999 0.12730 1.00000
  Sm2 Sm 0.63136 0.12730 0.60999 1.00000
  Sm3 Sm 0.86864 0.39001 0.87270 1.00000
  Sm4 Sm 0.36864 0.87270 0.39001 1.00000
  In1 In 0.39196 0.25882 0.95725 1.00000
  In2 In 0.89196 0.95725 0.25882 1.00000
  In3 In 0.60804 0.74118 0.04275 1.00000
  In4 In 0.10804 0.04275 0.74118 1.00000
  In5 In 0.49113 0.75887 0.75887 1.00000
  In6 In 0.50887 0.24113 0.24113 1.00000
  In7 In 0.75000 0.50000 0.50000 1.00000
  In8 In 0.25000 0.50000 0.50000 1.00000
  In9 In 0.00887 0.24113 0.24113 1.00000
  In10 In 0.99113 0.75887 0.75887 1.00000
  Ag1 Ag 0.36955 0.49773 0.76317 1.00000
  Ag2 Ag 0.86955 0.76317 0.49773 1.00000
  Ag3 Ag 0.63045 0.50227 0.23683 1.00000
  Ag4 Ag 0.13045 0.23683 0.50227 1.00000
  Ag5 Ag 0.25000 0.00000 0.00000 1.00000
  Ag6 Ag 0.75000 0.00000 0.00000 1.00000
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