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Sr2InAg3

Alexandria ALEX

Alex-ID: agm005683169 · Space group: Cm (#8)

Basic Information

Formula
Sr2InAg3
Alex-ID
agm005683169
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
163.88
ų
Cell a
4.9214
Å
Cell b
6.3955
Å
Cell c
6.1659
Å
α angle
77.89
°
β angle
66.48
°
γ angle
67.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2InAg3
Sr
2.00 · 33.3%
In
1.00 · 16.7%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.3172
eV/atom
Corrected total energy
-16.6056
eV
Raw total energy
-16.6056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
2.8664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

SrInAg SrAg2

Computed at

2023-08-25 01:58:53.566872

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: agm005683169).

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 agm005683169
data_agm005683169
_cell_length_a     4.92140
_cell_length_b     6.39547
_cell_length_c     6.16591
_cell_angle_alpha  77.89087
_cell_angle_beta   66.47924
_cell_angle_gamma  67.37134
_cell_volume       163.88431
_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 0.55002 0.19684 0.70312 1.00000
  Sr2 Sr 0.44864 0.80101 0.30171 1.00000
  In1 In 0.16801 0.39626 0.26772 1.00000
  Ag1 Ag 0.83654 0.60696 0.71995 1.00000
  Ag2 Ag 0.83847 0.21581 0.10725 1.00000
  Ag3 Ag 0.15832 0.78312 0.90025 1.00000
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