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Ag3Sb4

Alexandria ALEX

Alex-ID: agm005487524 · Space group: P6/mmm (#191)

Basic Information

Formula
Ag3Sb4
Alex-ID
agm005487524
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
166.49
ų
Cell a
5.6735
Å
Cell b
5.6735
Å
Cell c
5.9722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Sb4
Ag
3.00 · 42.9%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2334
eV/atom
Formation energy
0.2334
eV/atom
Corrected total energy
-23.4092
eV
Raw total energy
-23.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Sb Ag

Computed at

2023-03-17 22:22:12.614899

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: agm005487524).

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 agm005487524
data_agm005487524
_cell_length_a     5.67354
_cell_length_b     5.67354
_cell_length_c     5.97225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       166.48541
_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 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.24421 1.00000
  Sb2 Sb 0.00000 0.00000 0.75579 1.00000
  Sb3 Sb 0.66667 0.33333 0.50000 1.00000
  Sb4 Sb 0.33333 0.66667 0.50000 1.00000
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