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KIn3Ge

Alexandria ALEX

Alex-ID: agm005805701 · Space group: Imma (#74)

Basic Information

Formula
KIn3Ge
Alex-ID
agm005805701
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
288.28
ų
Cell a
7.5349
Å
Cell b
10.7103
Å
Cell c
6.1251
Å
α angle
90.08
°
β angle
113.35
°
γ angle
135.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn3Ge
K
2.00 · 20.0%
In
6.00 · 60.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
0.0340
eV/atom
Corrected total energy
-27.7172
eV
Raw total energy
-27.7172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
3.9436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4916_spg74

Decomposition

KIn4 K4In3Ge20 KGe

Computed at

2023-07-07 21:21:14.108322

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: agm005805701).

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 agm005805701
data_agm005805701
_cell_length_a     7.53492
_cell_length_b     10.71030
_cell_length_c     6.12505
_cell_angle_alpha  90.08398
_cell_angle_beta   113.34842
_cell_angle_gamma  135.11246
_cell_volume       288.28367
_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 0.00077 0.73928 0.74954 1.00000
  K2 K 0.99923 0.26072 0.25046 1.00000
  In1 In 0.99975 0.57879 0.24830 1.00000
  In2 In 0.63617 0.81675 0.31787 1.00000
  In3 In 0.63617 0.81875 0.81715 1.00000
  In4 In 0.36383 0.18325 0.68213 1.00000
  In5 In 0.36383 0.18125 0.18285 1.00000
  In6 In 0.00025 0.42121 0.75170 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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