Navigation

HEAS Data Platform · Materials Science Database

Rb2ScSe2

Alexandria ALEX

Alex-ID: agm005962712 · Space group: Ibam (#72)

Basic Information

Formula
Rb2ScSe2
Alex-ID
agm005962712
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
363.32
ų
Cell a
6.7422
Å
Cell b
7.7845
Å
Cell c
8.6275
Å
α angle
116.82
°
β angle
113.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ScSe2
Rb
4.00 · 40.0%
Sc
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-1.2296
eV/atom
Corrected total energy
-42.7917
eV
Raw total energy
-42.7917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
4.2535
Total magnetisation
1.9165
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Rb6ScSe4 ScSe

Computed at

2023-08-04 08:33:37.453891

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: agm005962712).

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 agm005962712
data_agm005962712
_cell_length_a     6.74223
_cell_length_b     7.78449
_cell_length_c     8.62747
_cell_angle_alpha  116.81718
_cell_angle_beta   113.00066
_cell_angle_gamma  89.99999
_cell_volume       363.31967
_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 0.85005 0.70217 0.70009 1.00000
  Rb2 Rb 0.14995 0.29783 0.29991 1.00000
  Rb3 Rb 0.64995 0.00208 0.29991 1.00000
  Rb4 Rb 0.35005 0.99792 0.70009 1.00000
  Sc1 Sc 0.75000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.50000 0.00000 1.00000
  Se1 Se 0.39872 0.59460 0.79745 1.00000
  Se2 Se 0.60128 0.40540 0.20255 1.00000
  Se3 Se 0.10128 0.79715 0.20255 1.00000
  Se4 Se 0.89872 0.20285 0.79745 1.00000
Get direct link