Navigation

HEAS Data Platform · Materials Science Database

KGa11Ag

Alexandria ALEX

Alex-ID: agm005698887 · Space group: C2/m (#12)

Basic Information

Formula
KGa11Ag
Alex-ID
agm005698887
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.97
ų
Cell a
5.4563
Å
Cell b
7.5795
Å
Cell c
7.2770
Å
α angle
83.03
°
β angle
67.98
°
γ angle
71.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa11Ag
K
1.00 · 7.7%
Ga
11.00 · 84.6%
Ag
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.0113
eV/atom
Corrected total energy
-37.4224
eV
Raw total energy
-37.4224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

KGa7 Ga4Ag3 Ga

Computed at

2023-06-29 15:00:55.243741

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: agm005698887).

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 agm005698887
data_agm005698887
_cell_length_a     5.45632
_cell_length_b     7.57947
_cell_length_c     7.27697
_cell_angle_alpha  83.02848
_cell_angle_beta   67.98164
_cell_angle_gamma  71.10997
_cell_volume       263.97021
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.28140 0.21620 0.21464 1.00000
  Ga2 Ga 0.71860 0.78380 0.78536 1.00000
  Ga3 Ga 0.50396 0.78380 0.21464 1.00000
  Ga4 Ga 0.49604 0.21620 0.78536 1.00000
  Ga5 Ga 0.36060 0.64013 0.64132 1.00000
  Ga6 Ga 0.63940 0.35987 0.35868 1.00000
  Ga7 Ga 0.99808 0.35987 0.64132 1.00000
  Ga8 Ga 0.00192 0.64013 0.35868 1.00000
  Ga9 Ga 0.00000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Ga11 Ga 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
Get direct link