Navigation

HEAS Data Platform · Materials Science Database

Rb2ScAsSe4

Alexandria ALEX

Alex-ID: agm004769397 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Rb2ScAsSe4
Alex-ID
agm004769397
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
450.38
ų
Cell a
8.6026
Å
Cell b
8.6029
Å
Cell c
8.5126
Å
α angle
119.64
°
β angle
119.64
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ScAsSe4
Rb
4.00 · 25.0%
Sc
2.00 · 12.5%
As
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-0.9691
eV/atom
Corrected total energy
-69.2625
eV
Raw total energy
-69.2625
eV

Electronic Structure

Indirect band gap
0.8481
eV
Direct band gap
1.0419
eV
DOS at Fermi level
-0.0398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbAsSe2 Rb3AsSe3 RbSc3Se5

Computed at

2023-01-29 03:38:15.280090

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: agm004769397).

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 agm004769397
data_agm004769397
_cell_length_a     8.60263
_cell_length_b     8.60292
_cell_length_c     8.51263
_cell_angle_alpha  119.64088
_cell_angle_beta   119.63760
_cell_angle_gamma  89.97620
_cell_volume       450.38180
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00001 1.00000
  Sc2 Sc 1.00000 0.50000 0.49999 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.18869 0.72827 0.95829 1.00000
  Se2 Se 0.77173 0.31132 0.54173 1.00000
  Se3 Se 0.22827 0.68867 0.45827 1.00000
  Se4 Se 0.81133 0.27173 0.04171 1.00000
  Se5 Se 0.77130 0.72740 0.95997 1.00000
  Se6 Se 0.77264 0.72865 0.54005 1.00000
  Se7 Se 0.22736 0.27136 0.45995 1.00000
  Se8 Se 0.22869 0.27260 0.04003 1.00000
Get direct link