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RbCr3(RhSe4)2

Alexandria ALEX

Alex-ID: agm011657421 · Space group: C2/m (#12)

Basic Information

Formula
RbCr3(RhSe4)2
Alex-ID
agm011657421
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.40
ų
Cell a
9.7369
Å
Cell b
9.7369
Å
Cell c
8.8886
Å
α angle
76.09
°
β angle
76.09
°
γ angle
22.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCr3(RhSe4)2
Rb
1.00 · 7.1%
Cr
3.00 · 21.4%
Rh
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5923
eV/atom
Corrected total energy
-80.7574
eV
Raw total energy
-80.7574
eV

Electronic Structure

Indirect band gap
0.0344
eV
Direct band gap
0.4087
eV
DOS at Fermi level
1.7314
Total magnetisation
9.0067
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

RbCr3(RhSe4)2

Computed at

2024-06-24 11:23:32.525462

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: agm011657421).

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 agm011657421
data_agm011657421
_cell_length_a     9.73688
_cell_length_b     9.73688
_cell_length_c     8.88858
_cell_angle_alpha  76.08567
_cell_angle_beta   76.08567
_cell_angle_gamma  22.10161
_cell_volume       307.40087
_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
  Cr1 Cr 0.15753 0.15753 0.52021 1.00000
  Cr2 Cr 0.84247 0.84247 0.47979 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.20402 0.20402 0.17589 1.00000
  Rh2 Rh 0.79598 0.79598 0.82411 1.00000
  Se1 Se 0.07282 0.07282 0.34249 1.00000
  Se2 Se 0.32279 0.32279 0.98727 1.00000
  Se3 Se 0.26152 0.26152 0.65379 1.00000
  Se4 Se 0.41207 0.41207 0.32629 1.00000
  Se5 Se 0.58793 0.58793 0.67371 1.00000
  Se6 Se 0.92718 0.92718 0.65751 1.00000
  Se7 Se 0.73848 0.73848 0.34621 1.00000
  Se8 Se 0.67721 0.67721 0.01273 1.00000
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