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K3GaAs5

Alexandria ALEX

Alex-ID: agm072407710 · Space group: Pm (#6)

Basic Information

Formula
K3GaAs5
Alex-ID
agm072407710
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
292.34
ų
Cell a
4.2096
Å
Cell b
7.3445
Å
Cell c
9.5656
Å
α angle
98.70
°
β angle
89.99
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3GaAs5
K
3.00 · 33.3%
Ga
1.00 · 11.1%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.3017
eV/atom
Corrected total energy
-32.2992
eV
Raw total energy
-32.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_856_spg71

Decomposition

K2Ga2As3 K2As3 K3As7

Computed at

2024-09-25 21:04:22.689055

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: agm072407710).

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 agm072407710
data_agm072407710
_cell_length_a     4.20961
_cell_length_b     7.34449
_cell_length_c     9.56562
_cell_angle_alpha  98.69746
_cell_angle_beta   89.99338
_cell_angle_gamma  90.02946
_cell_volume       292.34345
_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 0.11081 0.11545 0.26196 1.00000
  K2 K 0.61081 0.62195 0.05607 1.00000
  K3 K 0.11171 0.49778 0.62417 1.00000
  Ga1 Ga 0.61133 0.91787 0.71180 1.00000
  As1 As 0.11113 0.85772 0.85549 1.00000
  As2 As 0.11137 0.19873 0.92119 1.00000
  As3 As 0.11055 0.66990 0.34094 1.00000
  As4 As 0.61082 0.85669 0.43933 1.00000
  As5 As 0.61149 0.26389 0.78906 1.00000
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