Navigation

HEAS Data Platform · Materials Science Database

Rb2TaAgSe4

Alexandria ALEX

Alex-ID: agm017226709 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2TaAgSe4
Alex-ID
agm017226709
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
549.21
ų
Cell a
14.3549
Å
Cell b
12.8202
Å
Cell c
7.7925
Å
α angle
84.54
°
β angle
62.75
°
γ angle
32.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TaAgSe4
Rb
4.00 · 25.0%
Ta
2.00 · 12.5%
Ag
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9496
eV/atom
Corrected total energy
-76.3967
eV
Raw total energy
-76.3967
eV

Electronic Structure

Indirect band gap
2.0803
eV
Direct band gap
2.1215
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_876_spg15

Decomposition

Rb2TaAgSe4

Computed at

2024-09-13 12:57:09.157403

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: agm017226709).

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 agm017226709
data_agm017226709
_cell_length_a     14.35492
_cell_length_b     12.82020
_cell_length_c     7.79252
_cell_angle_alpha  84.53833
_cell_angle_beta   62.75199
_cell_angle_gamma  32.70968
_cell_volume       549.21283
_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 0.68044 0.68044 0.31956 1.00000
  Rb2 Rb 0.31956 0.31956 0.68044 1.00000
  Rb3 Rb 0.56956 0.56956 0.93044 1.00000
  Rb4 Rb 0.93044 0.93044 0.56956 1.00000
  Ta1 Ta 0.75000 0.75000 0.75000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.25000 0.25000 0.25000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.55934 0.32611 0.23839 1.00000
  Se2 Se 0.87616 0.23839 0.32611 1.00000
  Se3 Se 0.23839 0.87616 0.55934 1.00000
  Se4 Se 0.32611 0.55934 0.87616 1.00000
  Se5 Se 0.69066 0.92389 0.01161 1.00000
  Se6 Se 0.37384 0.01161 0.92389 1.00000
  Se7 Se 0.01161 0.37384 0.69066 1.00000
  Se8 Se 0.92389 0.69066 0.37384 1.00000
Get direct link