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K3Ag6Sb5

Alexandria ALEX

Alex-ID: agm005707626 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
K3Ag6Sb5
Alex-ID
agm005707626
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
767.71
ų
Cell a
4.6107
Å
Cell b
12.1915
Å
Cell c
13.6576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ag6Sb5
K
6.00 · 21.4%
Ag
12.00 · 42.9%
Sb
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.1432
eV/atom
Corrected total energy
-86.0625
eV
Raw total energy
-86.0625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
11.9574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

K3Ag3Sb2 K(AgSb)2 Ag

Computed at

2023-06-30 10:24:31.247047

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: agm005707626).

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 agm005707626
data_agm005707626
_cell_length_a     4.61068
_cell_length_b     12.19151
_cell_length_c     13.65757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       767.70895
_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
  K1 K 0.00000 0.25746 0.65251 1.00000
  K2 K 0.50000 0.74254 0.15251 1.00000
  K3 K 0.50000 0.74254 0.84749 1.00000
  K4 K 0.00000 0.24552 0.00000 1.00000
  K5 K 0.50000 0.75448 0.50000 1.00000
  K6 K 0.00000 0.25746 0.34749 1.00000
  Ag1 Ag 0.00000 0.01045 0.83038 1.00000
  Ag2 Ag 0.50000 0.98955 0.66962 1.00000
  Ag3 Ag 0.50000 0.37485 0.81460 1.00000
  Ag4 Ag 0.50000 0.49174 0.00000 1.00000
  Ag5 Ag 0.00000 0.50826 0.50000 1.00000
  Ag6 Ag 0.00000 0.62515 0.68540 1.00000
  Ag7 Ag 0.00000 0.62515 0.31460 1.00000
  Ag8 Ag 0.50000 0.01275 0.00000 1.00000
  Ag9 Ag 0.00000 0.01045 0.16962 1.00000
  Ag10 Ag 0.50000 0.37485 0.18540 1.00000
  Ag11 Ag 0.00000 0.98725 0.50000 1.00000
  Ag12 Ag 0.50000 0.98955 0.33038 1.00000
  Sb1 Sb 0.00000 0.50659 0.87261 1.00000
  Sb2 Sb 0.00000 0.85687 0.67481 1.00000
  Sb3 Sb 0.00000 0.88151 0.00000 1.00000
  Sb4 Sb 0.50000 0.49341 0.62739 1.00000
  Sb5 Sb 0.50000 0.11849 0.50000 1.00000
  Sb6 Sb 0.00000 0.50659 0.12739 1.00000
  Sb7 Sb 0.50000 0.49341 0.37261 1.00000
  Sb8 Sb 0.00000 0.85687 0.32519 1.00000
  Sb9 Sb 0.50000 0.14313 0.82519 1.00000
  Sb10 Sb 0.50000 0.14313 0.17481 1.00000
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