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Rb(CuAs2)4

Alexandria ALEX

Alex-ID: agm097921604 · Space group: P1 (#1)

Basic Information

Formula
Rb(CuAs2)4
Alex-ID
agm097921604
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.90
ų
Cell a
4.5709
Å
Cell b
8.9219
Å
Cell c
8.6168
Å
α angle
61.55
°
β angle
82.56
°
γ angle
81.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CuAs2)4
Rb
1.00 · 7.7%
Cu
4.00 · 30.8%
As
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.0732
eV/atom
Corrected total energy
-53.8518
eV
Raw total energy
-53.8518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1680_spg1

Decomposition

RbAs15 Rb3As11 Cu

Computed at

2025-06-13 11:57:37

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: agm097921604).

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 agm097921604
data_agm097921604
_cell_length_a     4.57088
_cell_length_b     8.92189
_cell_length_c     8.61684
_cell_angle_alpha  61.55131
_cell_angle_beta   82.56017
_cell_angle_gamma  81.55900
_cell_volume       304.90408
_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 0.98116 0.96345 0.97306 1.00000
  Cu1 Cu 0.16115 0.37063 0.87852 1.00000
  Cu2 Cu 0.77928 0.26997 0.13537 1.00000
  Cu3 Cu 0.96721 0.40044 0.56238 1.00000
  Cu4 Cu 0.93860 0.92747 0.40810 1.00000
  As1 As 0.27855 0.14944 0.24620 1.00000
  As2 As 0.24679 0.59991 0.30475 1.00000
  As3 As 0.35068 0.68410 0.71845 1.00000
  As4 As 0.31809 0.16219 0.53397 1.00000
  As5 As 0.46196 0.79002 0.39405 1.00000
  As6 As 0.67118 0.38096 0.35273 1.00000
  As7 As 0.67095 0.39886 0.81158 1.00000
  As8 As 0.67439 0.90255 0.68084 1.00000
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