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Sr2In6Ag

Alexandria ALEX

Alex-ID: agm005752779 · Space group: C2/m (#12)

Basic Information

Formula
Sr2In6Ag
Alex-ID
agm005752779
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.47
ų
Cell a
6.7832
Å
Cell b
6.8064
Å
Cell c
6.6334
Å
α angle
75.67
°
β angle
90.00
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2In6Ag
Sr
2.00 · 22.2%
In
6.00 · 66.7%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.2649
eV/atom
Corrected total energy
-25.2321
eV
Raw total energy
-25.2321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

SrIn4Ag SrIn2

Computed at

2023-07-09 14:58:49.364013

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: agm005752779).

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 agm005752779
data_agm005752779
_cell_length_a     6.78323
_cell_length_b     6.80645
_cell_length_c     6.63337
_cell_angle_alpha  75.66506
_cell_angle_beta   90.00000
_cell_angle_gamma  119.88721
_cell_volume       254.47331
_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 0.64620 0.29241 0.16310 1.00000
  Sr2 Sr 0.35380 0.70759 0.83690 1.00000
  In1 In 0.85955 0.26385 0.67846 1.00000
  In2 In 0.87706 0.75412 0.68428 1.00000
  In3 In 0.40429 0.26385 0.67846 1.00000
  In4 In 0.14045 0.73615 0.32154 1.00000
  In5 In 0.12294 0.24588 0.31572 1.00000
  In6 In 0.59571 0.73615 0.32154 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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