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Sr4Ag4Bi3

Alexandria ALEX

Alex-ID: agm009712840 · Space group: Cmmm (#65)

Basic Information

Formula
Sr4Ag4Bi3
Alex-ID
agm009712840
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
349.36
ų
Cell a
4.6698
Å
Cell b
4.5775
Å
Cell c
16.5128
Å
α angle
89.93
°
β angle
98.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ag4Bi3
Sr
4.00 · 36.4%
Ag
4.00 · 36.4%
Bi
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-0.4952
eV/atom
Corrected total energy
-35.2527
eV
Raw total energy
-35.2527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Sr16Bi11 SrAg5 SrAgBi

Computed at

2024-04-19 22:20:12.632601

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: agm009712840).

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 agm009712840
data_agm009712840
_cell_length_a     4.66979
_cell_length_b     4.57749
_cell_length_c     16.51284
_cell_angle_alpha  89.92768
_cell_angle_beta   98.20952
_cell_angle_gamma  90.00452
_cell_volume       349.35931
_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 0.55731 0.50221 0.11521 1.00000
  Sr2 Sr 0.31338 0.99909 0.62859 1.00000
  Sr3 Sr 0.68662 0.00091 0.37141 1.00000
  Sr4 Sr 0.44269 0.49779 0.88479 1.00000
  Ag1 Ag 0.08838 0.00189 0.17796 1.00000
  Ag2 Ag 0.91162 0.99811 0.82204 1.00000
  Ag3 Ag 0.77175 0.49932 0.54333 1.00000
  Ag4 Ag 0.22825 0.50068 0.45667 1.00000
  Bi1 Bi 0.14042 0.50136 0.27810 1.00000
  Bi2 Bi 0.85958 0.49864 0.72190 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
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