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Ag3Sb5

Alexandria ALEX

Alex-ID: agm101090736 · Space group: P1 (#1)

Basic Information

Formula
Ag3Sb5
Alex-ID
agm101090736
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
413.66
ų
Cell a
6.6756
Å
Cell b
6.5237
Å
Cell c
10.8358
Å
α angle
87.67
°
β angle
90.31
°
γ angle
118.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Sb5
Ag
6.00 · 37.5%
Sb
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
0.1327
eV/atom
Corrected total energy
-56.2075
eV
Raw total energy
-56.2075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0929
eV
DOS at Fermi level
4.9488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_83_spg194

Decomposition

Sb Ag

Computed at

2025-04-06 18:14:56

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: agm101090736).

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 agm101090736
data_agm101090736
_cell_length_a     6.67563
_cell_length_b     6.52369
_cell_length_c     10.83578
_cell_angle_alpha  87.66870
_cell_angle_beta   90.30730
_cell_angle_gamma  118.66442
_cell_volume       413.66463
_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 0.58590 0.44136 0.33329 1.00000
  Ag2 Ag 0.36444 0.78659 0.88337 1.00000
  Ag3 Ag 0.15419 0.55408 0.65531 1.00000
  Ag4 Ag 0.54094 0.14568 0.11992 1.00000
  Ag5 Ag 0.10354 0.98577 0.98981 1.00000
  Ag6 Ag 0.12911 0.20063 0.46974 1.00000
  Sb1 Sb 0.85907 0.49805 0.95091 1.00000
  Sb2 Sb 0.50868 0.76672 0.47146 1.00000
  Sb3 Sb 0.34458 0.45387 0.06745 1.00000
  Sb4 Sb 0.72262 0.25982 0.54958 1.00000
  Sb5 Sb 0.84813 0.10931 0.81111 1.00000
  Sb6 Sb 0.26053 0.06595 0.70315 1.00000
  Sb7 Sb 0.59449 0.57003 0.74648 1.00000
  Sb8 Sb 0.23039 0.90622 0.31623 1.00000
  Sb9 Sb 0.75056 0.86030 0.16985 1.00000
  Sb10 Sb 0.00282 0.39563 0.26234 1.00000
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