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Rb3Sc2CrSe6

Alexandria ALEX

Alex-ID: agm004636076 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Sc2CrSe6
Alex-ID
agm004636076
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.45
ų
Cell a
6.9027
Å
Cell b
6.9027
Å
Cell c
8.2197
Å
α angle
98.06
°
β angle
98.06
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sc2CrSe6
Rb
3.00 · 25.0%
Sc
2.00 · 16.7%
Cr
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-1.3003
eV/atom
Corrected total energy
-61.7358
eV
Raw total energy
-61.7358
eV

Electronic Structure

Indirect band gap
1.1966
eV
Direct band gap
1.3026
eV
DOS at Fermi level
-0.0016
Total magnetisation
3.0127
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

RbCr3Se5 RbScSe2 Rb3ScSe3

Computed at

2022-06-29 00:53:59.210805

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: agm004636076).

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 agm004636076
data_agm004636076
_cell_length_a     6.90272
_cell_length_b     6.90272
_cell_length_c     8.21970
_cell_angle_alpha  98.06162
_cell_angle_beta   98.06162
_cell_angle_gamma  120.03032
_cell_volume       325.45162
_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 0.17001 0.82999 0.50000 1.00000
  Rb2 Rb 0.82999 0.17001 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.33366 0.66634 0.00000 1.00000
  Sc2 Sc 0.66634 0.33366 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93958 0.61967 0.81880 1.00000
  Se2 Se 0.74113 0.74113 0.18265 1.00000
  Se3 Se 0.06042 0.38033 0.18120 1.00000
  Se4 Se 0.61967 0.93958 0.81880 1.00000
  Se5 Se 0.25887 0.25887 0.81735 1.00000
  Se6 Se 0.38033 0.06042 0.18120 1.00000
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