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Sm7InAg4

Alexandria ALEX

Alex-ID: agm003666843 · Space group: C2/m (#12)

Basic Information

Formula
Sm7InAg4
Alex-ID
agm003666843
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.91
ų
Cell a
5.7807
Å
Cell b
8.8729
Å
Cell c
7.8677
Å
α angle
67.65
°
β angle
68.45
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7InAg4
Sm
7.00 · 58.3%
In
1.00 · 8.3%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
-0.0753
eV/atom
Corrected total energy
-48.1430
eV
Raw total energy
-48.1430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
15.1406
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Sm3In SmAg

Computed at

2022-04-08 14:39:23.537534

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: agm003666843).

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 agm003666843
data_agm003666843
_cell_length_a     5.78066
_cell_length_b     8.87291
_cell_length_c     7.86766
_cell_angle_alpha  67.64920
_cell_angle_beta   68.44659
_cell_angle_gamma  70.98913
_cell_volume       338.91138
_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 0.81857 0.88198 0.48087 1.00000
  Sm2 Sm 0.18143 0.11802 0.51913 1.00000
  Sm3 Sm 0.07649 0.59174 0.25529 1.00000
  Sm4 Sm 0.92351 0.40826 0.74471 1.00000
  Sm5 Sm 0.27261 0.69019 0.76459 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.72739 0.30981 0.23541 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.52488 0.31512 0.63512 1.00000
  Ag2 Ag 0.47512 0.68488 0.36488 1.00000
  Ag3 Ag 0.68834 0.65788 0.96544 1.00000
  Ag4 Ag 0.31166 0.34212 0.03456 1.00000
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