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Rb2Pr2PaTe6

Alexandria ALEX

Alex-ID: agm004587461 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Pr2PaTe6
Alex-ID
agm004587461
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
476.09
ų
Cell a
7.9020
Å
Cell b
7.9020
Å
Cell c
9.1887
Å
α angle
98.52
°
β angle
98.52
°
γ angle
119.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pr2PaTe6
Rb
2.00 · 18.2%
Pr
2.00 · 18.2%
Pa
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.2503
eV/atom
Corrected total energy
-53.6047
eV
Raw total energy
-53.6047
eV

Electronic Structure

Indirect band gap
0.2071
eV
Direct band gap
0.2519
eV
DOS at Fermi level
2.6975
Total magnetisation
1.0664
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

RbPrTe2 PaTe2

Computed at

2022-06-24 21:25:48.583487

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: agm004587461).

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 agm004587461
data_agm004587461
_cell_length_a     7.90205
_cell_length_b     7.90205
_cell_length_c     9.18871
_cell_angle_alpha  98.51951
_cell_angle_beta   98.51951
_cell_angle_gamma  119.72284
_cell_volume       476.09314
_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 0.83010 0.16990 0.00000 1.00000
  Rb2 Rb 0.16990 0.83010 0.00000 1.00000
  Pr1 Pr 0.33287 0.66713 0.50000 1.00000
  Pr2 Pr 0.66713 0.33287 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.74680 0.74680 0.70072 1.00000
  Te2 Te 0.07077 0.39132 0.70218 1.00000
  Te3 Te 0.25320 0.25320 0.29928 1.00000
  Te4 Te 0.39132 0.07077 0.70218 1.00000
  Te5 Te 0.92923 0.60868 0.29782 1.00000
  Te6 Te 0.60868 0.92923 0.29782 1.00000
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