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Ag3Sb4

Alexandria ALEX

Alex-ID: agm005486922 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag3Sb4
Alex-ID
agm005486922
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.76
ų
Cell a
10.8176
Å
Cell b
10.8176
Å
Cell c
10.8176
Å
α angle
158.25
°
β angle
158.25
°
γ angle
30.95
°

Composition

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

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
0.1913
eV/atom
Corrected total energy
-23.7040
eV
Raw total energy
-23.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Sb Ag

Computed at

2023-03-17 22:30:05.193820

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: agm005486922).

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 agm005486922
data_agm005486922
_cell_length_a     10.81765
_cell_length_b     10.81765
_cell_length_c     10.81765
_cell_angle_alpha  158.24649
_cell_angle_beta   158.24649
_cell_angle_gamma  30.95477
_cell_volume       173.75892
_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 0.00000 0.00000 1.00000
  Ag2 Ag 0.72193 0.72193 0.00000 1.00000
  Ag3 Ag 0.27807 0.27807 0.00000 1.00000
  Sb1 Sb 0.85725 0.85725 0.00000 1.00000
  Sb2 Sb 0.14275 0.14275 0.00000 1.00000
  Sb3 Sb 0.58424 0.58424 0.00000 1.00000
  Sb4 Sb 0.41576 0.41576 0.00000 1.00000
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