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KGa3Ge

Alexandria ALEX

Alex-ID: agm005805594 · Space group: Imma (#74)

Basic Information

Formula
KGa3Ge
Alex-ID
agm005805594
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
253.01
ų
Cell a
7.2817
Å
Cell b
5.5337
Å
Cell c
9.3564
Å
α angle
89.99
°
β angle
129.54
°
γ angle
112.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa3Ge
K
2.00 · 20.0%
Ga
6.00 · 60.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-29.5549
eV
Raw total energy
-29.5549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
5.7270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4934_spg74

Decomposition

KGaGe K3Ga13 K4Ga4Ge19

Computed at

2023-07-07 20:27:19.546662

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: agm005805594).

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 agm005805594
data_agm005805594
_cell_length_a     7.28166
_cell_length_b     5.53369
_cell_length_c     9.35638
_cell_angle_alpha  89.98981
_cell_angle_beta   129.53521
_cell_angle_gamma  112.34328
_cell_volume       253.01015
_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 0.00019 0.75008 0.80238 1.00000
  K2 K 0.99981 0.24992 0.19762 1.00000
  Ga1 Ga 0.99985 0.74972 0.43049 1.00000
  Ga2 Ga 0.54040 0.77114 0.26933 1.00000
  Ga3 Ga 0.45999 0.73072 0.73084 1.00000
  Ga4 Ga 0.45960 0.22886 0.73067 1.00000
  Ga5 Ga 0.54001 0.26928 0.26916 1.00000
  Ga6 Ga 0.00015 0.25028 0.56951 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
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