Navigation

HEAS Data Platform · Materials Science Database

K4Ga4Ge19

Alexandria ALEX

Alex-ID: agm008090197 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K4Ga4Ge19
Alex-ID
agm008090197
Elements
3
Sites
54
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,293.48
ų
Cell a
10.9003
Å
Cell b
10.9000
Å
Cell c
10.8867
Å
α angle
89.96
°
β angle
90.07
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ga4Ge19
K
8.00 · 14.8%
Ga
8.00 · 14.8%
Ge
38.00 · 70.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1748
eV/atom
Corrected total energy
-217.9708
eV
Raw total energy
-217.9708
eV

Electronic Structure

Indirect band gap
0.8283
eV
Direct band gap
0.8283
eV
DOS at Fermi level
-0.2342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C19_4_spg1

Decomposition

K4Ga4Ge19

Computed at

2024-10-23 08:17:43.243326

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: agm008090197).

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 agm008090197
data_agm008090197
_cell_length_a     10.90028
_cell_length_b     10.89995
_cell_length_c     10.88673
_cell_angle_alpha  89.96034
_cell_angle_beta   90.07432
_cell_angle_gamma  89.98679
_cell_volume       1293.47836
_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 0.00222 0.00322 0.00107 1.00000
  K2 K 0.00042 0.49308 0.75064 1.00000
  K3 K 0.99986 0.49504 0.24909 1.00000
  K4 K 0.49494 0.74928 0.99888 1.00000
  K5 K 0.49956 0.25058 0.00187 1.00000
  K6 K 0.24742 0.00749 0.49766 1.00000
  K7 K 0.75227 0.00142 0.49741 1.00000
  K8 K 0.50049 0.49851 0.50116 1.00000
  Ga1 Ga 0.49820 0.99924 0.25033 1.00000
  Ga2 Ga 0.74968 0.49802 0.99806 1.00000
  Ga3 Ga 0.99708 0.74930 0.49717 1.00000
  Ga4 Ga 0.30651 0.00155 0.88143 1.00000
  Ga5 Ga 0.11858 0.30714 0.00144 1.00000
  Ga6 Ga 0.00086 0.11806 0.30699 1.00000
  Ga7 Ga 0.80714 0.38239 0.49981 1.00000
  Ga8 Ga 0.38218 0.50072 0.80879 1.00000
  Ge1 Ge 0.49894 0.99952 0.75019 1.00000
  Ge2 Ge 0.24910 0.49950 0.99962 1.00000
  Ge3 Ge 0.99809 0.25017 0.49852 1.00000
  Ge4 Ge 0.18444 0.81899 0.81315 1.00000
  Ge5 Ge 0.18466 0.18210 0.18414 1.00000
  Ge6 Ge 0.81470 0.18675 0.81857 1.00000
  Ge7 Ge 0.81774 0.81607 0.18307 1.00000
  Ge8 Ge 0.31744 0.31245 0.31510 1.00000
  Ge9 Ge 0.31349 0.68208 0.68481 1.00000
  Ge10 Ge 0.68521 0.31909 0.68502 1.00000
  Ge11 Ge 0.68359 0.68328 0.31716 1.00000
  Ge12 Ge 0.81474 0.18290 0.18269 1.00000
  Ge13 Ge 0.81896 0.81459 0.81502 1.00000
  Ge14 Ge 0.18380 0.81943 0.18546 1.00000
  Ge15 Ge 0.18480 0.18560 0.81682 1.00000
  Ge16 Ge 0.68509 0.68114 0.68394 1.00000
  Ge17 Ge 0.68448 0.31753 0.31435 1.00000
  Ge18 Ge 0.31452 0.68474 0.31876 1.00000
  Ge19 Ge 0.31651 0.31536 0.68676 1.00000
  Ge20 Ge 0.31067 0.00112 0.11660 1.00000
  Ge21 Ge 0.69457 0.99871 0.87986 1.00000
  Ge22 Ge 0.68988 0.99931 0.11724 1.00000
  Ge23 Ge 0.12038 0.69504 0.99916 1.00000
  Ge24 Ge 0.88355 0.68973 0.00016 1.00000
  Ge25 Ge 0.88328 0.30967 0.00202 1.00000
  Ge26 Ge 0.00034 0.88291 0.68879 1.00000
  Ge27 Ge 0.00071 0.12132 0.69417 1.00000
  Ge28 Ge 0.99974 0.88406 0.30974 1.00000
  Ge29 Ge 0.19462 0.37813 0.50057 1.00000
  Ge30 Ge 0.18928 0.61674 0.50087 1.00000
  Ge31 Ge 0.80941 0.61591 0.50004 1.00000
  Ge32 Ge 0.37982 0.50116 0.19431 1.00000
  Ge33 Ge 0.61646 0.50072 0.18989 1.00000
  Ge34 Ge 0.61524 0.49988 0.81068 1.00000
  Ge35 Ge 0.50325 0.19135 0.38119 1.00000
  Ge36 Ge 0.50179 0.19406 0.61856 1.00000
  Ge37 Ge 0.50012 0.80844 0.38277 1.00000
  Ge38 Ge 0.49918 0.80538 0.61844 1.00000
Get direct link