Navigation

HEAS Data Platform · Materials Science Database

Rb2TaZnSe5

Alexandria ALEX

Alex-ID: agm005156458 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2TaZnSe5
Alex-ID
agm005156458
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
571.66
ų
Cell a
3.7350
Å
Cell b
10.8093
Å
Cell c
14.3758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TaZnSe5
Rb
4.00 · 22.2%
Ta
2.00 · 11.1%
Zn
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-0.7886
eV/atom
Corrected total energy
-79.2319
eV
Raw total energy
-79.2319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

RbTaSe3 Rb3Ta2Se11 Rb3TaSe4 ZnSe

Computed at

2023-01-19 23:23:18.617370

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: agm005156458).

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 agm005156458
data_agm005156458
_cell_length_a     3.73499
_cell_length_b     10.80933
_cell_length_c     14.37578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.94874
_cell_volume       571.66196
_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 0.87445 0.74889 0.79856 1.00000
  Rb2 Rb 0.12394 0.24787 0.69410 1.00000
  Rb3 Rb 0.12555 0.25111 0.29856 1.00000
  Rb4 Rb 0.87606 0.75213 0.19410 1.00000
  Ta1 Ta 0.77374 0.54748 0.50948 1.00000
  Ta2 Ta 0.22626 0.45252 0.00948 1.00000
  Zn1 Zn 0.57449 0.14899 0.94475 1.00000
  Zn2 Zn 0.42551 0.85101 0.44475 1.00000
  Se1 Se 0.33867 0.67734 0.99791 1.00000
  Se2 Se 0.70177 0.40354 0.88571 1.00000
  Se3 Se 0.51286 0.02571 0.80910 1.00000
  Se4 Se 0.28251 0.56502 0.63514 1.00000
  Se5 Se 0.90550 0.81100 0.54921 1.00000
  Se6 Se 0.66133 0.32266 0.49791 1.00000
  Se7 Se 0.29823 0.59646 0.38571 1.00000
  Se8 Se 0.48714 0.97429 0.30910 1.00000
  Se9 Se 0.71749 0.43498 0.13514 1.00000
  Se10 Se 0.09450 0.18900 0.04921 1.00000
Get direct link