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RbCu2AsSe4

Alexandria ALEX

Alex-ID: agm004774075 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
RbCu2AsSe4
Alex-ID
agm004774075
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
237.95
ų
Cell a
6.4209
Å
Cell b
6.8922
Å
Cell c
6.8922
Å
α angle
73.49
°
β angle
62.24
°
γ angle
62.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu2AsSe4
Rb
1.00 · 12.5%
Cu
2.00 · 25.0%
As
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.3018
eV/atom
Corrected total energy
-30.3137
eV
Raw total energy
-30.3137
eV

Electronic Structure

Indirect band gap
0.4641
eV
Direct band gap
0.5094
eV
DOS at Fermi level
-0.0541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

Rb(CuSe)3 RbCuSe4 CuSe Rb3Cu(AsSe2)4

Computed at

2022-07-13 14:13:07.264034

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: agm004774075).

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 agm004774075
data_agm004774075
_cell_length_a     6.42091
_cell_length_b     6.89218
_cell_length_c     6.89218
_cell_angle_alpha  73.49041
_cell_angle_beta   62.23727
_cell_angle_gamma  62.23727
_cell_volume       237.94534
_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
  Cu1 Cu 0.14781 0.35219 0.35219 1.00000
  Cu2 Cu 0.85219 0.64781 0.64781 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.44108 0.17831 0.51119 1.00000
  Se2 Se 0.13058 0.82169 0.48881 1.00000
  Se3 Se 0.86942 0.51119 0.17831 1.00000
  Se4 Se 0.55892 0.48881 0.82169 1.00000
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