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Rb2PaInTe5

Alexandria ALEX

Alex-ID: agm005160218 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2PaInTe5
Alex-ID
agm005160218
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
761.52
ų
Cell a
4.5623
Å
Cell b
11.0666
Å
Cell c
15.4138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PaInTe5
Rb
4.00 · 22.2%
Pa
2.00 · 11.1%
In
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.7963
eV/atom
Corrected total energy
-74.1574
eV
Raw total energy
-74.1574
eV

Electronic Structure

Indirect band gap
0.0972
eV
Direct band gap
0.2393
eV
DOS at Fermi level
2.4559
Total magnetisation
0.2768
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

RbPa2Te5 PaTe3 Rb3PaTe4 RbInTe2

Computed at

2023-01-19 13:54:28.097998

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: agm005160218).

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 agm005160218
data_agm005160218
_cell_length_a     4.56233
_cell_length_b     11.06662
_cell_length_c     15.41383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.89566
_cell_volume       761.52396
_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 0.87795 0.75591 0.82603 1.00000
  Rb2 Rb 0.12073 0.24147 0.68633 1.00000
  Rb3 Rb 0.12205 0.24409 0.32603 1.00000
  Rb4 Rb 0.87927 0.75853 0.18633 1.00000
  Pa1 Pa 0.79577 0.59155 0.52394 1.00000
  Pa2 Pa 0.20423 0.40845 0.02394 1.00000
  In1 In 0.56293 0.12586 0.92551 1.00000
  In2 In 0.43707 0.87414 0.42551 1.00000
  Te1 Te 0.33515 0.67031 0.00739 1.00000
  Te2 Te 0.69669 0.39338 0.88749 1.00000
  Te3 Te 0.50306 0.00612 0.77198 1.00000
  Te4 Te 0.29956 0.59913 0.65215 1.00000
  Te5 Te 0.94054 0.88109 0.54315 1.00000
  Te6 Te 0.66485 0.32969 0.50739 1.00000
  Te7 Te 0.30331 0.60662 0.38749 1.00000
  Te8 Te 0.49694 0.99388 0.27198 1.00000
  Te9 Te 0.70044 0.40087 0.15215 1.00000
  Te10 Te 0.05946 0.11891 0.04315 1.00000
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