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RbTeP

Alexandria ALEX

Alex-ID: agm002124017 · Space group: P1 (#1)

Basic Information

Formula
RbTeP
Alex-ID
agm002124017
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
254.82
ų
Cell a
5.1797
Å
Cell b
6.1447
Å
Cell c
8.3026
Å
α angle
83.63
°
β angle
82.02
°
γ angle
77.74
°

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
0.1155
eV/atom
Formation energy
-0.4533
eV/atom
Corrected total energy
-21.7580
eV
Raw total energy
-21.7580
eV

Electronic Structure

Indirect band gap
1.0486
eV
Direct band gap
1.1378
eV
DOS at Fermi level
-0.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6742_spg1

Decomposition

Rb3P11 Rb2Te3 RbTe

Computed at

2021-11-12 23:29:04.162152

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: agm002124017).

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 agm002124017
data_agm002124017
_cell_length_a     5.17972
_cell_length_b     6.14472
_cell_length_c     8.30260
_cell_angle_alpha  83.63128
_cell_angle_beta   82.02035
_cell_angle_gamma  77.74282
_cell_volume       254.82274
_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 0.02261 0.02925 0.69798 1.00000
  Rb2 Rb 0.95879 0.66673 0.20613 1.00000
  Te1 Te 0.48471 0.39353 0.48888 1.00000
  Te2 Te 0.43336 0.13709 0.01331 1.00000
  P1 P 0.59927 0.61024 0.68913 1.00000
  P2 P 0.57169 0.49335 0.93353 1.00000
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