Navigation

HEAS Data Platform · Materials Science Database

K3Rb6GaP4

Alexandria ALEX

Alex-ID: agm020746232 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
K3Rb6GaP4
Alex-ID
agm020746232
Elements
4
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
943.09
ų
Cell a
10.0943
Å
Cell b
10.0943
Å
Cell c
10.6874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb6GaP4
K
6.00 · 21.4%
Rb
12.00 · 42.9%
Ga
2.00 · 7.1%
P
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.2802
eV/atom
Corrected total energy
-75.4082
eV
Raw total energy
-75.4082
eV

Electronic Structure

Indirect band gap
0.4962
eV
Direct band gap
0.4972
eV
DOS at Fermi level
-0.8946
Total magnetisation
0.3166
μB

Additional Information

Prototype ID

AB3C4D6_4_spg194

Decomposition

K5P4 Rb3GaP2 K8Rb(GaP2)3 Rb

Computed at

2024-11-30 10:27:14.094476

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: agm020746232).

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 agm020746232
data_agm020746232
_cell_length_a     10.09428
_cell_length_b     10.09428
_cell_length_c     10.68740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       943.08984
_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 0.12124 0.24248 0.25000 1.00000
  K2 K 0.87876 0.12124 0.75000 1.00000
  K3 K 0.24248 0.12124 0.75000 1.00000
  K4 K 0.75752 0.87876 0.25000 1.00000
  K5 K 0.12124 0.87876 0.25000 1.00000
  K6 K 0.87876 0.75752 0.75000 1.00000
  Rb1 Rb 0.20841 0.41683 0.54702 1.00000
  Rb2 Rb 0.79159 0.20841 0.04702 1.00000
  Rb3 Rb 0.41683 0.20841 0.04702 1.00000
  Rb4 Rb 0.58317 0.79159 0.54702 1.00000
  Rb5 Rb 0.20841 0.79159 0.54702 1.00000
  Rb6 Rb 0.79159 0.58317 0.45298 1.00000
  Rb7 Rb 0.79159 0.20841 0.45298 1.00000
  Rb8 Rb 0.79159 0.58317 0.04702 1.00000
  Rb9 Rb 0.41683 0.20841 0.45298 1.00000
  Rb10 Rb 0.58317 0.79159 0.95298 1.00000
  Rb11 Rb 0.20841 0.41683 0.95298 1.00000
  Rb12 Rb 0.20841 0.79159 0.95298 1.00000
  Ga1 Ga 0.33333 0.66667 0.25000 1.00000
  Ga2 Ga 0.66667 0.33333 0.75000 1.00000
  P1 P 0.47069 0.52931 0.25000 1.00000
  P2 P 0.94138 0.47069 0.75000 1.00000
  P3 P 0.52931 0.05862 0.75000 1.00000
  P4 P 0.47069 0.94138 0.25000 1.00000
  P5 P 0.05862 0.52931 0.25000 1.00000
  P6 P 0.52931 0.47069 0.75000 1.00000
  P7 P 0.00000 0.00000 0.00000 1.00000
  P8 P 0.00000 0.00000 0.50000 1.00000
Get direct link