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Sm3In2Ag

Alexandria ALEX

Alex-ID: agm038998613 · Space group: P2/m (#10)

Basic Information

Formula
Sm3In2Ag
Alex-ID
agm038998613
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
164.36
ų
Cell a
5.4807
Å
Cell b
3.6965
Å
Cell c
8.3769
Å
α angle
90.00
°
β angle
104.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3In2Ag
Sm
3.00 · 50.0%
In
2.00 · 33.3%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.3897
eV/atom
Corrected total energy
-24.8993
eV
Raw total energy
-24.8993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
7.3776
Total magnetisation
0.0989
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Sm5In4Ag SmAg

Computed at

2025-04-15 03:55:32

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: agm038998613).

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 agm038998613
data_agm038998613
_cell_length_a     5.48065
_cell_length_b     3.69652
_cell_length_c     8.37688
_cell_angle_alpha  90.00000
_cell_angle_beta   104.42979
_cell_angle_gamma  90.00000
_cell_volume       164.35645
_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 0.00000 1.00000
  Sm2 Sm 0.13388 0.50000 0.32144 1.00000
  Sm3 Sm 0.86612 0.50000 0.67856 1.00000
  In1 In 0.63516 0.00000 0.34082 1.00000
  In2 In 0.36484 0.00000 0.65918 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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