Navigation

HEAS Data Platform · Materials Science Database

Rb(InGe)4

Alexandria ALEX

Alex-ID: agm003595232 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Rb(InGe)4
Alex-ID
agm003595232
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
502.20
ų
Cell a
7.1883
Å
Cell b
7.1883
Å
Cell c
9.7191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(InGe)4
Rb
2.00 · 11.1%
In
8.00 · 44.4%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-59.7280
eV
Raw total energy
-59.7280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_61_spg137

Decomposition

RbIn4 Rb4In4Ge19 In

Computed at

2022-04-07 14:57:33.232321

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: agm003595232).

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 agm003595232
data_agm003595232
_cell_length_a     7.18829
_cell_length_b     7.18829
_cell_length_c     9.71912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.20231
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  In1 In 0.24073 0.50000 0.85769 1.00000
  In2 In 0.75927 0.50000 0.85769 1.00000
  In3 In 0.50000 0.75927 0.14231 1.00000
  In4 In 0.50000 0.24073 0.14231 1.00000
  In5 In 0.00000 0.74073 0.35769 1.00000
  In6 In 0.00000 0.25927 0.35769 1.00000
  In7 In 0.25927 0.00000 0.64231 1.00000
  In8 In 0.74073 0.00000 0.64231 1.00000
  Ge1 Ge 0.50000 0.81632 0.85008 1.00000
  Ge2 Ge 0.50000 0.18368 0.85008 1.00000
  Ge3 Ge 0.81632 0.50000 0.14992 1.00000
  Ge4 Ge 0.18368 0.50000 0.14992 1.00000
  Ge5 Ge 0.31632 0.00000 0.35008 1.00000
  Ge6 Ge 0.68368 0.00000 0.35008 1.00000
  Ge7 Ge 0.00000 0.31632 0.64992 1.00000
  Ge8 Ge 0.00000 0.68368 0.64992 1.00000
Get direct link