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K2InGeI5

Alexandria ALEX

Alex-ID: agm005149618 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2InGeI5
Alex-ID
agm005149618
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
805.63
ų
Cell a
4.6214
Å
Cell b
10.6238
Å
Cell c
16.8117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2InGeI5
K
4.00 · 22.2%
In
2.00 · 11.1%
Ge
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.8163
eV/atom
Corrected total energy
-49.3772
eV
Raw total energy
-49.3772
eV

Electronic Structure

Indirect band gap
1.6700
eV
Direct band gap
1.6919
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

KInI4 KI Ge

Computed at

2023-01-08 00:43:05.398822

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: agm005149618).

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 agm005149618
data_agm005149618
_cell_length_a     4.62137
_cell_length_b     10.62379
_cell_length_c     16.81168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.56230
_cell_volume       805.63467
_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 0.87211 0.74422 0.80302 1.00000
  K2 K 0.06928 0.13856 0.63702 1.00000
  K3 K 0.12789 0.25578 0.30302 1.00000
  K4 K 0.93072 0.86144 0.13702 1.00000
  In1 In 0.56028 0.12055 0.94913 1.00000
  In2 In 0.43972 0.87945 0.44913 1.00000
  Ge1 Ge 0.75503 0.51007 0.53554 1.00000
  Ge2 Ge 0.24497 0.48993 0.03554 1.00000
  I1 I 0.38589 0.77178 0.98461 1.00000
  I2 I 0.72113 0.44227 0.91469 1.00000
  I3 I 0.49774 0.99548 0.76187 1.00000
  I4 I 0.23781 0.47561 0.65595 1.00000
  I5 I 0.89570 0.79140 0.58214 1.00000
  I6 I 0.61411 0.22822 0.48461 1.00000
  I7 I 0.27887 0.55773 0.41469 1.00000
  I8 I 0.50226 0.00452 0.26187 1.00000
  I9 I 0.76219 0.52439 0.15595 1.00000
  I10 I 0.10430 0.20860 0.08214 1.00000
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