Navigation

HEAS Data Platform · Materials Science Database

RbAg2Te4P

Alexandria ALEX

Alex-ID: agm004774589 · Space group: I222 (#23)

Basic Information

Formula
RbAg2Te4P
Alex-ID
agm004774589
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
279.96
ų
Cell a
7.2603
Å
Cell b
7.2133
Å
Cell c
7.2133
Å
α angle
80.69
°
β angle
59.78
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAg2Te4P
Rb
1.00 · 12.5%
Ag
2.00 · 25.0%
Te
4.00 · 50.0%
P
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.1880
eV/atom
Corrected total energy
-26.1504
eV
Raw total energy
-26.1504
eV

Electronic Structure

Indirect band gap
0.1147
eV
Direct band gap
0.1147
eV
DOS at Fermi level
0.4040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_681_spg23

Decomposition

RbAg3Te2 Rb2Te5 P Te

Computed at

2022-07-19 08:44:35.820997

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: agm004774589).

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 agm004774589
data_agm004774589
_cell_length_a     7.26025
_cell_length_b     7.21330
_cell_length_c     7.21330
_cell_angle_alpha  80.69167
_cell_angle_beta   59.78445
_cell_angle_gamma  59.78445
_cell_volume       279.96226
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.67146 0.32854 1.00000
  Ag2 Ag 0.50000 0.32854 0.67146 1.00000
  Te1 Te 0.62634 0.52913 0.83532 1.00000
  Te2 Te 0.37366 0.16468 0.47087 1.00000
  Te3 Te 0.99079 0.47087 0.16468 1.00000
  Te4 Te 0.00921 0.83532 0.52913 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
Get direct link