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Rb2InAsSe4

Alexandria ALEX

Alex-ID: agm004765802 · Space group: Fddd (#70)

Basic Information

Formula
Rb2InAsSe4
Alex-ID
agm004765802
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
588.43
ų
Cell a
6.5550
Å
Cell b
8.0759
Å
Cell c
12.5961
Å
α angle
83.94
°
β angle
74.92
°
γ angle
66.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InAsSe4
Rb
4.00 · 25.0%
In
2.00 · 12.5%
As
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.6650
eV/atom
Corrected total energy
-57.2733
eV
Raw total energy
-57.2733
eV

Electronic Structure

Indirect band gap
1.6349
eV
Direct band gap
1.6632
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

RbAsSe2 RbInSe2

Computed at

2022-07-13 09:02:01.822376

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: agm004765802).

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 agm004765802
data_agm004765802
_cell_length_a     6.55498
_cell_length_b     8.07587
_cell_length_c     12.59608
_cell_angle_alpha  83.93834
_cell_angle_beta   74.91811
_cell_angle_gamma  66.05638
_cell_volume       588.42776
_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 0.18191 0.00000 0.63618 1.00000
  Rb2 Rb 0.81809 0.00000 0.36382 1.00000
  Rb3 Rb 0.56809 0.50000 0.86382 1.00000
  Rb4 Rb 0.93191 0.50000 0.13618 1.00000
  In1 In 0.75000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  As1 As 0.25000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.29438 0.79548 0.11389 1.00000
  Se2 Se 0.20375 0.20452 0.88611 1.00000
  Se3 Se 0.91014 0.79548 0.88611 1.00000
  Se4 Se 0.59172 0.20452 0.11389 1.00000
  Se5 Se 0.45562 0.70452 0.38611 1.00000
  Se6 Se 0.54625 0.29548 0.61389 1.00000
  Se7 Se 0.83986 0.70452 0.61389 1.00000
  Se8 Se 0.15828 0.29548 0.38611 1.00000
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