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K3Ge23

Alexandria ALEX

Alex-ID: agm007759588 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
K3Ge23
Alex-ID
agm007759588
Elements
2
Sites
52
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
1,323.20
ų
Cell a
10.9785
Å
Cell b
10.9785
Å
Cell c
10.9785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ge23
K
6.00 · 11.5%
Ge
46.00 · 88.5%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.0669
eV/atom
Corrected total energy
-222.4904
eV
Raw total energy
-222.4904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B23_0_spg223

Decomposition

K3Ge17 Ge

Computed at

2024-10-27 02:26:39.228721

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: agm007759588).

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 agm007759588
data_agm007759588
_cell_length_a     10.97847
_cell_length_b     10.97847
_cell_length_c     10.97847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1323.20036
_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 0.75000 0.50000 0.00000 1.00000
  K2 K 0.25000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.75000 1.00000
  K4 K 0.50000 0.00000 0.25000 1.00000
  K5 K 0.00000 0.75000 0.50000 1.00000
  K6 K 0.00000 0.25000 0.50000 1.00000
  Ge1 Ge 0.75000 0.00000 0.50000 1.00000
  Ge2 Ge 0.25000 0.00000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.75000 1.00000
  Ge4 Ge 0.00000 0.50000 0.25000 1.00000
  Ge5 Ge 0.50000 0.75000 0.00000 1.00000
  Ge6 Ge 0.50000 0.25000 0.00000 1.00000
  Ge7 Ge 0.68400 0.68400 0.68400 1.00000
  Ge8 Ge 0.68400 0.31600 0.31600 1.00000
  Ge9 Ge 0.31600 0.68400 0.31600 1.00000
  Ge10 Ge 0.31600 0.31600 0.68400 1.00000
  Ge11 Ge 0.81600 0.81600 0.81600 1.00000
  Ge12 Ge 0.81600 0.18400 0.18400 1.00000
  Ge13 Ge 0.18400 0.81600 0.18400 1.00000
  Ge14 Ge 0.18400 0.18400 0.81600 1.00000
  Ge15 Ge 0.31600 0.31600 0.31600 1.00000
  Ge16 Ge 0.31600 0.68400 0.68400 1.00000
  Ge17 Ge 0.68400 0.31600 0.68400 1.00000
  Ge18 Ge 0.68400 0.68400 0.31600 1.00000
  Ge19 Ge 0.18400 0.18400 0.18400 1.00000
  Ge20 Ge 0.18400 0.81600 0.81600 1.00000
  Ge21 Ge 0.81600 0.18400 0.81600 1.00000
  Ge22 Ge 0.81600 0.81600 0.18400 1.00000
  Ge23 Ge 0.50000 0.61826 0.80535 1.00000
  Ge24 Ge 0.50000 0.38174 0.19465 1.00000
  Ge25 Ge 0.50000 0.61826 0.19465 1.00000
  Ge26 Ge 0.50000 0.38174 0.80535 1.00000
  Ge27 Ge 0.61826 0.80535 0.50000 1.00000
  Ge28 Ge 0.61826 0.19465 0.50000 1.00000
  Ge29 Ge 0.38174 0.80535 0.50000 1.00000
  Ge30 Ge 0.38174 0.19465 0.50000 1.00000
  Ge31 Ge 0.80535 0.50000 0.61826 1.00000
  Ge32 Ge 0.80535 0.50000 0.38174 1.00000
  Ge33 Ge 0.19465 0.50000 0.38174 1.00000
  Ge34 Ge 0.19465 0.50000 0.61826 1.00000
  Ge35 Ge 0.88174 0.00000 0.69465 1.00000
  Ge36 Ge 0.88174 0.00000 0.30535 1.00000
  Ge37 Ge 0.11826 0.00000 0.30535 1.00000
  Ge38 Ge 0.11826 0.00000 0.69465 1.00000
  Ge39 Ge 0.00000 0.69465 0.88174 1.00000
  Ge40 Ge 0.00000 0.30535 0.11826 1.00000
  Ge41 Ge 0.00000 0.69465 0.11826 1.00000
  Ge42 Ge 0.00000 0.30535 0.88174 1.00000
  Ge43 Ge 0.69465 0.88174 0.00000 1.00000
  Ge44 Ge 0.69465 0.11826 0.00000 1.00000
  Ge45 Ge 0.30535 0.88174 0.00000 1.00000
  Ge46 Ge 0.30535 0.11826 0.00000 1.00000
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