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Rb2(PaTe2)3

Alexandria ALEX

Alex-ID: agm005603769 · Space group: C2/m (#12)

Basic Information

Formula
Rb2(PaTe2)3
Alex-ID
agm005603769
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.73
ų
Cell a
7.5412
Å
Cell b
7.5421
Å
Cell c
9.3740
Å
α angle
82.27
°
β angle
74.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2(PaTe2)3
Rb
2.00 · 18.2%
Pa
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.9081
eV/atom
Corrected total energy
-59.2703
eV
Raw total energy
-59.2703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
17.9596
Total magnetisation
5.0382
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Rb2Pa2Te5 Pa7Te PaTe2

Computed at

2023-06-12 20:44:46.268616

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: agm005603769).

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 agm005603769
data_agm005603769
_cell_length_a     7.54122
_cell_length_b     7.54210
_cell_length_c     9.37405
_cell_angle_alpha  82.27160
_cell_angle_beta   74.39606
_cell_angle_gamma  60.00386
_cell_volume       444.73288
_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 0.16639 0.66722 0.50000 1.00000
  Rb2 Rb 0.83361 0.33278 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.33185 0.33631 0.00000 1.00000
  Pa3 Pa 0.66815 0.66369 0.00000 1.00000
  Te1 Te 0.40176 0.67025 0.79506 1.00000
  Te2 Te 0.73101 0.00000 0.79704 1.00000
  Te3 Te 0.07201 0.32975 0.79506 1.00000
  Te4 Te 0.26899 0.00000 0.20296 1.00000
  Te5 Te 0.59824 0.32975 0.20494 1.00000
  Te6 Te 0.92799 0.67025 0.20494 1.00000
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