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Ag4Sb5

Alexandria ALEX

Alex-ID: agm005502178 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag4Sb5
Alex-ID
agm005502178
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.64
ų
Cell a
7.2959
Å
Cell b
7.2959
Å
Cell c
7.2959
Å
α angle
95.26
°
β angle
95.26
°
γ angle
144.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Sb5
Ag
4.00 · 44.4%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
0.2010
eV/atom
Corrected total energy
-30.2081
eV
Raw total energy
-30.2081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Sb Ag

Computed at

2023-03-19 08:54:46.147422

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: agm005502178).

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 agm005502178
data_agm005502178
_cell_length_a     7.29595
_cell_length_b     7.29595
_cell_length_c     7.29595
_cell_angle_alpha  95.26116
_cell_angle_beta   95.26116
_cell_angle_gamma  144.74677
_cell_volume       213.63899
_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
  Ag1 Ag 0.64656 0.00000 0.64656 1.00000
  Ag2 Ag 0.35344 0.00000 0.35344 1.00000
  Ag3 Ag 0.00000 0.35344 0.35344 1.00000
  Ag4 Ag 0.00000 0.64656 0.64656 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.67267 0.32733 0.00000 1.00000
  Sb3 Sb 0.32733 0.67267 0.00000 1.00000
  Sb4 Sb 0.32733 0.32733 0.65466 1.00000
  Sb5 Sb 0.67267 0.67267 0.34534 1.00000
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