Navigation

HEAS Data Platform · Materials Science Database

RbTeP

Alexandria ALEX

Alex-ID: agm002124014 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
RbTeP
Alex-ID
agm002124014
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
223.25
ų
Cell a
4.6887
Å
Cell b
4.3861
Å
Cell c
10.8556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTeP
Rb
2.00 · 33.3%
Te
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3475
eV/atom
Formation energy
-0.2213
eV/atom
Corrected total energy
-20.3659
eV
Raw total energy
-20.3659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
1.6021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5420_spg38

Decomposition

Rb3P11 Rb2Te3 RbTe

Computed at

2021-11-12 23:32:05.540684

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: agm002124014).

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 agm002124014
data_agm002124014
_cell_length_a     4.68870
_cell_length_b     4.38612
_cell_length_c     10.85562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.24822
_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 0.50000 0.00000 0.80440 1.00000
  Rb2 Rb 0.50000 0.50000 0.30440 1.00000
  Te1 Te 0.00000 0.00000 0.51770 1.00000
  Te2 Te 0.00000 0.50000 0.01770 1.00000
  P1 P 0.00000 0.00000 0.13597 1.00000
  P2 P 0.00000 0.50000 0.63597 1.00000
Get direct link