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Rb2ZnAs

Alexandria ALEX

Alex-ID: agm005692792 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb2ZnAs
Alex-ID
agm005692792
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
297.07
ų
Cell a
6.5445
Å
Cell b
6.0881
Å
Cell c
7.6654
Å
α angle
90.00
°
β angle
103.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnAs
Rb
4.00 · 50.0%
Zn
2.00 · 25.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
-0.1887
eV/atom
Corrected total energy
-17.2358
eV
Raw total energy
-17.2358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
5.5420
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_46_spg63

Decomposition

RbZnAs RbZn13 Rb4ZnAs2

Computed at

2023-07-13 18:45:14.341947

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: agm005692792).

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 agm005692792
data_agm005692792
_cell_length_a     6.54454
_cell_length_b     6.08806
_cell_length_c     7.66537
_cell_angle_alpha  90.00050
_cell_angle_beta   103.42259
_cell_angle_gamma  89.99810
_cell_volume       297.07301
_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 0.30127 0.25000 0.50510 1.00000
  Rb2 Rb 0.69873 0.75000 0.49490 1.00000
  Rb3 Rb 0.96124 0.25000 0.84125 1.00000
  Rb4 Rb 0.03876 0.75000 0.15875 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  As1 As 0.70460 0.25000 0.22498 1.00000
  As2 As 0.29540 0.75000 0.77502 1.00000
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