Navigation

HEAS Data Platform · Materials Science Database

Rb4RhSe4

Alexandria ALEX

Alex-ID: agm003597293 · Space group: I-42m (#121)

Basic Information

Formula
Rb4RhSe4
Alex-ID
agm003597293
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
436.72
ų
Cell a
7.7566
Å
Cell b
7.7566
Å
Cell c
9.0978
Å
α angle
115.23
°
β angle
115.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4RhSe4
Rb
4.00 · 44.4%
Rh
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
-0.6768
eV/atom
Corrected total energy
-31.2754
eV
Raw total energy
-31.2754
eV

Electronic Structure

Indirect band gap
0.1691
eV
Direct band gap
0.3329
eV
DOS at Fermi level
1.7610
Total magnetisation
0.9718
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

RbRhSe2 Rb2Se RbSe

Computed at

2022-04-05 23:47:39.217792

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: agm003597293).

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 agm003597293
data_agm003597293
_cell_length_a     7.75662
_cell_length_b     7.75662
_cell_length_c     9.09782
_cell_angle_alpha  115.23235
_cell_angle_beta   115.23235
_cell_angle_gamma  90.00000
_cell_volume       436.71715
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.30146 0.30146 0.60291 1.00000
  Rb4 Rb 0.69854 0.69854 0.39709 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.72491 0.72491 0.77739 1.00000
  Se2 Se 0.27509 0.94752 0.22261 1.00000
  Se3 Se 0.05248 0.05248 0.77739 1.00000
  Se4 Se 0.94752 0.27509 0.22261 1.00000
Get direct link