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Rb2ScAlSe4

Alexandria ALEX

Alex-ID: agm004761925 · Space group: I-42m (#121)

Basic Information

Formula
Rb2ScAlSe4
Alex-ID
agm004761925
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
243.70
ų
Cell a
6.7661
Å
Cell b
6.8893
Å
Cell c
6.8893
Å
α angle
76.05
°
β angle
60.59
°
γ angle
60.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ScAlSe4
Rb
2.00 · 25.0%
Sc
1.00 · 12.5%
Al
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-1.2859
eV/atom
Corrected total energy
-36.2621
eV
Raw total energy
-36.2621
eV

Electronic Structure

Indirect band gap
2.4100
eV
Direct band gap
2.4100
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_11_spg121

Decomposition

RbScSe2 RbAlSe2

Computed at

2022-07-12 09:59:59.968813

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: agm004761925).

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 agm004761925
data_agm004761925
_cell_length_a     6.76608
_cell_length_b     6.88935
_cell_length_c     6.88935
_cell_angle_alpha  76.04652
_cell_angle_beta   60.59012
_cell_angle_gamma  60.59012
_cell_volume       243.70175
_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 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.11203 0.31232 1.00000 1.00000
  Se2 Se 0.88797 0.00000 0.68768 1.00000
  Se3 Se 0.57565 0.00000 0.31232 1.00000
  Se4 Se 0.42435 0.68768 0.00000 1.00000
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