Navigation

HEAS Data Platform · Materials Science Database

K7Rb3In

Alexandria ALEX

Alex-ID: agm005982811 · Space group: Cm (#8)

Basic Information

Formula
K7Rb3In
Alex-ID
agm005982811
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
781.26
ų
Cell a
8.5679
Å
Cell b
8.5679
Å
Cell c
11.9436
Å
α angle
84.35
°
β angle
84.35
°
γ angle
114.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Rb3In
K
7.00 · 63.6%
Rb
3.00 · 27.3%
In
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
0.0382
eV/atom
Corrected total energy
-12.9672
eV
Raw total energy
-12.9672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_298_spg8

Decomposition

K8In11 K Rb

Computed at

2023-08-12 02:50:21.372437

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: agm005982811).

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 agm005982811
data_agm005982811
_cell_length_a     8.56791
_cell_length_b     8.56791
_cell_length_c     11.94359
_cell_angle_alpha  84.34542
_cell_angle_beta   84.34542
_cell_angle_gamma  114.98287
_cell_volume       781.26216
_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 0.10162 0.10162 0.30932 1.00000
  K2 K 0.63610 0.10077 0.17668 1.00000
  K3 K 0.92517 0.38731 0.86437 1.00000
  K4 K 0.10077 0.63610 0.17668 1.00000
  K5 K 0.61952 0.61952 0.18321 1.00000
  K6 K 0.38731 0.92517 0.86437 1.00000
  K7 K 0.93013 0.93013 0.71717 1.00000
  Rb1 Rb 0.67911 0.33340 0.52294 1.00000
  Rb2 Rb 0.41414 0.41414 0.89522 1.00000
  Rb3 Rb 0.33340 0.67911 0.52294 1.00000
  In1 In 0.99774 0.99774 0.01710 1.00000
Get direct link