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Sr3In5Ag6

Alexandria ALEX

Alex-ID: agm017144966 · Space group: Immm (#71)

Basic Information

Formula
Sr3In5Ag6
Alex-ID
agm017144966
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.82
ų
Cell a
9.1210
Å
Cell b
9.1210
Å
Cell c
9.1210
Å
α angle
149.23
°
β angle
112.82
°
γ angle
75.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3In5Ag6
Sr
3.00 · 21.4%
In
5.00 · 35.7%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.2828
eV/atom
Corrected total energy
-39.9835
eV
Raw total energy
-39.9835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

Sr3In5Ag6

Computed at

2024-12-09 17:59:32

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: agm017144966).

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 agm017144966
data_agm017144966
_cell_length_a     9.12101
_cell_length_b     9.12101
_cell_length_c     9.12101
_cell_angle_alpha  149.22712
_cell_angle_beta   112.81973
_cell_angle_gamma  75.69786
_cell_volume       351.81680
_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 0.00000 0.50000 0.50000 1.00000
  Sr2 Sr 0.31076 0.81076 0.50000 1.00000
  Sr3 Sr 0.68924 0.18924 0.50000 1.00000
  In1 In 0.67533 0.82567 0.84967 1.00000
  In2 In 0.32467 0.17433 0.15033 1.00000
  In3 In 0.97600 0.82567 0.15033 1.00000
  In4 In 0.02400 0.17433 0.84967 1.00000
  In5 In 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.70415 0.00000 0.70415 1.00000
  Ag2 Ag 0.29585 0.00000 0.29585 1.00000
  Ag3 Ag 0.40412 0.62387 0.78025 1.00000
  Ag4 Ag 0.59588 0.37613 0.21975 1.00000
  Ag5 Ag 0.84362 0.62387 0.21975 1.00000
  Ag6 Ag 0.15638 0.37613 0.78025 1.00000
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