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K(Ga2Ag)2

Alexandria ALEX

Alex-ID: agm096572501 · Space group: Pm (#6)

Basic Information

Formula
K(Ga2Ag)2
Alex-ID
agm096572501
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
180.46
ų
Cell a
4.6194
Å
Cell b
4.8858
Å
Cell c
7.9973
Å
α angle
88.80
°
β angle
90.02
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Ga2Ag)2
K
1.00 · 14.3%
Ga
4.00 · 57.1%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
0.0113
eV/atom
Corrected total energy
-18.8428
eV
Raw total energy
-18.8428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

K3Ga13 KGa3 Ag

Computed at

2025-04-10 20:50:57

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: agm096572501).

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 agm096572501
data_agm096572501
_cell_length_a     4.61939
_cell_length_b     4.88582
_cell_length_c     7.99731
_cell_angle_alpha  88.80372
_cell_angle_beta   90.01500
_cell_angle_gamma  89.94006
_cell_volume       180.45577
_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 0.99873 0.69925 0.92309 1.00000
  Ga1 Ga 0.49890 0.43768 0.62359 1.00000
  Ga2 Ga 0.00082 0.65099 0.40048 1.00000
  Ga3 Ga 0.99930 0.18462 0.60843 1.00000
  Ga4 Ga 0.50067 0.43695 0.24508 1.00000
  Ag1 Ag 0.00087 0.15183 0.25358 1.00000
  Ag2 Ag 0.50071 0.93868 0.44574 1.00000
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