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RbCrCoSe3

Alexandria ALEX

Alex-ID: agm005033736 · Space group: P2_1/m (#11)

Basic Information

Formula
RbCrCoSe3
Alex-ID
agm005033736
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
292.64
ų
Cell a
3.7463
Å
Cell b
8.9473
Å
Cell c
9.7222
Å
α angle
116.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCrCoSe3
Rb
2.00 · 16.7%
Cr
2.00 · 16.7%
Co
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.5955
eV/atom
Corrected total energy
-63.5189
eV
Raw total energy
-63.5189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.0625
Total magnetisation
7.6522
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

Rb2CrCoSe4 Rb(CrSe2)2 Co9Se8 Co

Computed at

2022-07-05 16:34:49.308010

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: agm005033736).

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 agm005033736
data_agm005033736
_cell_length_a     3.74627
_cell_length_b     8.94728
_cell_length_c     9.72220
_cell_angle_alpha  116.10405
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.63721
_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 0.25000 0.22589 0.24848 1.00000
  Rb2 Rb 0.75000 0.77411 0.75152 1.00000
  Cr1 Cr 0.25000 0.67899 0.15196 1.00000
  Cr2 Cr 0.75000 0.32101 0.84804 1.00000
  Co1 Co 0.25000 0.08303 0.60120 1.00000
  Co2 Co 0.75000 0.91697 0.39880 1.00000
  Se1 Se 0.75000 0.86681 0.14110 1.00000
  Se2 Se 0.25000 0.13319 0.85890 1.00000
  Se3 Se 0.25000 0.79412 0.44947 1.00000
  Se4 Se 0.75000 0.20588 0.55053 1.00000
  Se5 Se 0.75000 0.47754 0.13754 1.00000
  Se6 Se 0.25000 0.52246 0.86246 1.00000
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