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K3GeAs5

Alexandria ALEX

Alex-ID: agm072397919 · Space group: P1 (#1)

Basic Information

Formula
K3GeAs5
Alex-ID
agm072397919
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
274.95
ų
Cell a
3.7733
Å
Cell b
7.0798
Å
Cell c
10.7918
Å
α angle
81.30
°
β angle
87.03
°
γ angle
104.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3GeAs5
K
3.00 · 33.3%
Ge
1.00 · 11.1%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.2748
eV/atom
Corrected total energy
-33.6450
eV
Raw total energy
-33.6450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1021
eV
DOS at Fermi level
3.2239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1211_spg8

Decomposition

K(GeAs)3 K2GeAs2 K3As7

Computed at

2024-09-24 13:36:36.710406

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: agm072397919).

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 agm072397919
data_agm072397919
_cell_length_a     3.77333
_cell_length_b     7.07980
_cell_length_c     10.79182
_cell_angle_alpha  81.30183
_cell_angle_beta   87.03151
_cell_angle_gamma  104.30280
_cell_volume       274.94920
_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 0.82032 0.27652 0.64452 1.00000
  K2 K 0.07927 0.90787 0.30507 1.00000
  K3 K 0.41130 0.47979 0.03260 1.00000
  Ge1 Ge 0.19887 0.04608 0.89093 1.00000
  As1 As 0.65120 0.98763 0.03829 1.00000
  As2 As 0.07455 0.72747 0.77699 1.00000
  As3 As 0.78336 0.30924 0.31502 1.00000
  As4 As 0.36813 0.50411 0.37045 1.00000
  As5 As 0.61301 0.76129 0.62612 1.00000
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