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RbLiPa2Te5

Alexandria ALEX

Alex-ID: agm005176649 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
RbLiPa2Te5
Alex-ID
agm005176649
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
584.07
ų
Cell a
8.4680
Å
Cell b
8.4680
Å
Cell c
10.1093
Å
α angle
114.76
°
β angle
114.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiPa2Te5
Rb
2.00 · 11.1%
Li
2.00 · 11.1%
Pa
4.00 · 22.2%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9492
eV/atom
Corrected total energy
-92.2594
eV
Raw total energy
-92.2594
eV

Electronic Structure

Indirect band gap
0.0232
eV
Direct band gap
0.0232
eV
DOS at Fermi level
12.4105
Total magnetisation
4.0131
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

RbLiPa2Te5

Computed at

2023-01-09 15:07:15.707961

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: agm005176649).

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 agm005176649
data_agm005176649
_cell_length_a     8.46798
_cell_length_b     8.46798
_cell_length_c     10.10932
_cell_angle_alpha  114.76012
_cell_angle_beta   114.76012
_cell_angle_gamma  90.00000
_cell_volume       584.06880
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.15235 0.34765 0.00000 1.00000
  Pa2 Pa 0.65235 0.15235 0.00000 1.00000
  Pa3 Pa 0.34765 0.84765 1.00000 1.00000
  Pa4 Pa 0.84765 0.65235 0.00000 1.00000
  Te1 Te 0.97402 0.47402 0.24522 1.00000
  Te2 Te 0.72880 0.22880 0.75478 1.00000
  Te3 Te 0.02598 0.52598 0.75478 1.00000
  Te4 Te 0.22880 0.02598 0.75478 1.00000
  Te5 Te 0.52598 0.72880 0.75478 1.00000
  Te6 Te 0.77120 0.97402 0.24522 1.00000
  Te7 Te 0.47402 0.27120 0.24522 1.00000
  Te8 Te 0.27120 0.77120 0.24522 1.00000
  Te9 Te 0.50000 0.50000 0.00000 1.00000
  Te10 Te 0.00000 0.00000 0.00000 1.00000
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