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Rb2Sr5As2

Alexandria ALEX

Alex-ID: agm009604602 · Space group: Cmce (#64)

Basic Information

Formula
Rb2Sr5As2
Alex-ID
agm009604602
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
900.20
ų
Cell a
12.8001
Å
Cell b
12.8001
Å
Cell c
8.6434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sr5As2
Rb
4.00 · 22.2%
Sr
10.00 · 55.6%
As
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.5229
eV/atom
Corrected total energy
-48.7764
eV
Raw total energy
-48.7764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
13.6715
Total magnetisation
1.8634
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Sr5As3 Rb Sr

Computed at

2024-03-22 07:25:10.116159

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: agm009604602).

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 agm009604602
data_agm009604602
_cell_length_a     12.80015
_cell_length_b     12.80015
_cell_length_c     8.64335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.53111
_cell_volume       900.19502
_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 0.22351 0.77649 0.50000 1.00000
  Rb2 Rb 0.72351 0.27649 0.00000 1.00000
  Rb3 Rb 0.77649 0.22351 0.50000 1.00000
  Rb4 Rb 0.27649 0.72351 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.43110 0.26399 0.34757 1.00000
  Sr4 Sr 0.73601 0.56890 0.65243 1.00000
  Sr5 Sr 0.23601 0.06890 0.84757 1.00000
  Sr6 Sr 0.93110 0.76399 0.15243 1.00000
  Sr7 Sr 0.56890 0.73601 0.65243 1.00000
  Sr8 Sr 0.26399 0.43110 0.34757 1.00000
  Sr9 Sr 0.76399 0.93110 0.15243 1.00000
  Sr10 Sr 0.06890 0.23601 0.84757 1.00000
  As1 As 0.15669 0.15669 0.15668 1.00000
  As2 As 0.84331 0.84331 0.84332 1.00000
  As3 As 0.34331 0.34331 0.65668 1.00000
  As4 As 0.65669 0.65669 0.34332 1.00000
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