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Rb5As4

Alexandria ALEX

Alex-ID: agm002136167 · Space group: P-1 (#2)

Basic Information

Formula
Rb5As4
Alex-ID
agm002136167
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
359.84
ų
Cell a
6.6974
Å
Cell b
6.8464
Å
Cell c
8.3574
Å
α angle
70.46
°
β angle
85.68
°
γ angle
86.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5As4
As
4.00 · 44.4%
Rb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.3691
eV/atom
Corrected total energy
-26.7582
eV
Raw total energy
-26.7582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_1_spg2

Decomposition

Rb5As4

Computed at

2018-06-01 15:30:19

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: agm002136167).

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 agm002136167
data_agm002136167
_cell_length_a     6.69741
_cell_length_b     6.84637
_cell_length_c     8.35738
_cell_angle_alpha  70.46190
_cell_angle_beta   85.68357
_cell_angle_gamma  86.42823
_cell_volume       359.83894
_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
  As1 As 0.97601 0.03219 0.63741 1.00000
  As2 As 0.22149 0.24293 0.15474 1.00000
  As3 As 0.77328 0.75962 0.83873 1.00000
  As4 As 0.01879 0.97035 0.35606 1.00000
  Rb1 Rb 0.72835 0.20464 0.97342 1.00000
  Rb2 Rb 0.82984 0.50492 0.29218 1.00000
  Rb3 Rb 0.49740 0.00128 0.49675 1.00000
  Rb4 Rb 0.16483 0.49759 0.70124 1.00000
  Rb5 Rb 0.26631 0.79789 0.02005 1.00000
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