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K2Ga4Ag5

Alexandria ALEX

Alex-ID: agm005652914 · Space group: Fmmm (#69)

Basic Information

Formula
K2Ga4Ag5
Alex-ID
agm005652914
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
260.81
ų
Cell a
6.0445
Å
Cell b
6.1374
Å
Cell c
8.6245
Å
α angle
80.06
°
β angle
69.49
°
γ angle
60.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ga4Ag5
K
2.00 · 18.2%
Ga
4.00 · 36.4%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.0539
eV/atom
Corrected total energy
-29.1703
eV
Raw total energy
-29.1703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

K2Ga3 KGa2Ag3 KGa3

Computed at

2023-06-21 18:52:51.005160

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: agm005652914).

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 agm005652914
data_agm005652914
_cell_length_a     6.04453
_cell_length_b     6.13735
_cell_length_c     8.62454
_cell_angle_alpha  80.06312
_cell_angle_beta   69.48660
_cell_angle_gamma  60.49905
_cell_volume       260.80860
_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 0.86208 0.00000 0.27583 1.00000
  K2 K 0.13792 1.00000 0.72417 1.00000
  Ga1 Ga 0.46545 0.32310 0.74600 1.00000
  Ga2 Ga 0.53455 0.67690 0.25400 1.00000
  Ga3 Ga 0.21145 0.32310 0.25400 1.00000
  Ga4 Ga 0.78855 0.67690 0.74600 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.25000 0.50000 0.50000 1.00000
  Ag5 Ag 0.75000 0.50000 0.50000 1.00000
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