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Rb4Ba2SnAs4

Alexandria ALEX

Alex-ID: agm020185533 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Rb4Ba2SnAs4
Alex-ID
agm020185533
Elements
4
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
846.09
ų
Cell a
10.9192
Å
Cell b
10.9192
Å
Cell c
8.1564
Å
α angle
88.35
°
β angle
88.35
°
γ angle
60.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ba2SnAs4
Rb
8.00 · 36.4%
Ba
4.00 · 18.2%
Sn
2.00 · 9.1%
As
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.6512
eV/atom
Corrected total energy
-74.9588
eV
Raw total energy
-74.9588
eV

Electronic Structure

Indirect band gap
0.4512
eV
Direct band gap
0.4512
eV
DOS at Fermi level
-0.6567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_83_spg8

Decomposition

Rb4Ba2SnAs4

Computed at

2024-10-26 09:13:38.048381

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: agm020185533).

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 agm020185533
data_agm020185533
_cell_length_a     10.91920
_cell_length_b     10.91920
_cell_length_c     8.15637
_cell_angle_alpha  88.35048
_cell_angle_beta   88.35048
_cell_angle_gamma  60.51988
_cell_volume       846.09487
_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 0.94365 0.52796 0.37033 1.00000
  Rb2 Rb 0.52796 0.94365 0.37033 1.00000
  Rb3 Rb 0.71853 0.13499 0.19062 1.00000
  Rb4 Rb 0.13499 0.71853 0.19062 1.00000
  Rb5 Rb 0.14496 0.14496 0.21307 1.00000
  Rb6 Rb 0.27347 0.86564 0.69086 1.00000
  Rb7 Rb 0.86564 0.27347 0.69086 1.00000
  Rb8 Rb 0.85191 0.85191 0.64702 1.00000
  Ba1 Ba 0.53017 0.53017 0.37041 1.00000
  Ba2 Ba 0.05275 0.47775 0.87450 1.00000
  Ba3 Ba 0.47775 0.05275 0.87450 1.00000
  Ba4 Ba 0.47857 0.47857 0.86855 1.00000
  Sn1 Sn 0.33438 0.33438 0.49151 1.00000
  Sn2 Sn 0.66593 0.66593 0.98489 1.00000
  As1 As 0.39583 0.79744 0.09297 1.00000
  As2 As 0.79744 0.39583 0.09297 1.00000
  As3 As 0.80298 0.80298 0.05739 1.00000
  As4 As 0.59993 0.20921 0.60054 1.00000
  As5 As 0.20921 0.59993 0.60054 1.00000
  As6 As 0.20269 0.20269 0.62111 1.00000
  As7 As 0.33762 0.33762 0.15108 1.00000
  As8 As 0.65427 0.65427 0.65815 1.00000
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