Navigation

HEAS Data Platform · Materials Science Database

KAc(GaGe)2

Alexandria ALEX

Alex-ID: agm078840397 · Space group: P-3m1 (#164)

Basic Information

Formula
KAc(GaGe)2
Alex-ID
agm078840397
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
164.53
ų
Cell a
4.3179
Å
Cell b
4.3179
Å
Cell c
10.1896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAc(GaGe)2
K
1.00 · 16.7%
Ac
1.00 · 16.7%
Ga
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.4167
eV/atom
Corrected total energy
-23.0042
eV
Raw total energy
-23.0042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
0.8715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_516_spg12

Decomposition

AcGaGe KGaGe

Computed at

2025-04-15 00:57:30

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: agm078840397).

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 agm078840397
data_agm078840397
_cell_length_a     4.31793
_cell_length_b     4.31793
_cell_length_c     10.18963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.52847
_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 0.33333 0.66667 0.50001 1.00000
  Ac1 Ac 0.33333 0.66667 0.00002 1.00000
  Ga1 Ga 0.66667 0.33333 0.21258 1.00000
  Ga2 Ga 0.00000 0.00000 0.78747 1.00000
  Ge1 Ge 0.66667 0.33333 0.74977 1.00000
  Ge2 Ge 0.00000 0.00000 0.25015 1.00000
Get direct link