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SrIn5Ag3

Alexandria ALEX

Alex-ID: agm005950004 · Space group: Cmcm (#63)

Basic Information

Formula
SrIn5Ag3
Alex-ID
agm005950004
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
468.39
ų
Cell a
4.4209
Å
Cell b
7.6252
Å
Cell c
14.5179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrIn5Ag3
Sr
2.00 · 11.1%
In
10.00 · 55.6%
Ag
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.0896
eV/atom
Corrected total energy
-49.7951
eV
Raw total energy
-49.7951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
6.2196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_360_spg63

Decomposition

SrIn4Ag Sr(InAg)6 In

Computed at

2023-08-01 10:34:46.850693

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: agm005950004).

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 agm005950004
data_agm005950004
_cell_length_a     4.42090
_cell_length_b     7.62519
_cell_length_c     14.51788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.85127
_cell_volume       468.38597
_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
  Sr1 Sr 0.84862 0.69725 0.75000 1.00000
  Sr2 Sr 0.15138 0.30275 0.25000 1.00000
  In1 In 0.80232 0.60463 0.43530 1.00000
  In2 In 0.19768 0.39537 0.93530 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.00000 0.00000 0.00000 1.00000
  In5 In 0.44207 0.88414 0.14924 1.00000
  In6 In 0.55793 0.11586 0.85076 1.00000
  In7 In 0.55793 0.11586 0.64924 1.00000
  In8 In 0.80232 0.60463 0.06470 1.00000
  In9 In 0.19768 0.39537 0.56470 1.00000
  In10 In 0.44207 0.88414 0.35076 1.00000
  Ag1 Ag 0.38495 0.76991 0.93831 1.00000
  Ag2 Ag 0.85508 0.71017 0.25000 1.00000
  Ag3 Ag 0.38495 0.76991 0.56169 1.00000
  Ag4 Ag 0.61505 0.23009 0.43831 1.00000
  Ag5 Ag 0.14492 0.28983 0.75000 1.00000
  Ag6 Ag 0.61505 0.23009 0.06169 1.00000
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