Navigation

HEAS Data Platform · Materials Science Database

Rb2U(PaTe3)2

Alexandria ALEX

Alex-ID: agm004587481 · Space group: C2/m (#12)

Basic Information

Formula
Rb2U(PaTe3)2
Alex-ID
agm004587481
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
446.06
ų
Cell a
7.5784
Å
Cell b
7.5784
Å
Cell c
9.3279
Å
α angle
97.80
°
β angle
97.80
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U(PaTe3)2
Rb
2.00 · 18.2%
U
1.00 · 9.1%
Pa
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.8830
eV/atom
Corrected total energy
-60.7842
eV
Raw total energy
-60.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
15.3004
Total magnetisation
6.0154
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Pa2Te5 U2Te RbPa2Te5 Rb3PaTe4

Computed at

2022-06-24 21:42:33.036685

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: agm004587481).

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 agm004587481
data_agm004587481
_cell_length_a     7.57837
_cell_length_b     7.57837
_cell_length_c     9.32787
_cell_angle_alpha  97.80182
_cell_angle_beta   97.80182
_cell_angle_gamma  120.09042
_cell_volume       446.06164
_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 0.83466 0.16534 0.00000 1.00000
  Rb2 Rb 0.16534 0.83466 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.33219 0.66781 0.50000 1.00000
  Pa2 Pa 0.66781 0.33219 0.50000 1.00000
  Te1 Te 0.72848 0.72848 0.70198 1.00000
  Te2 Te 0.07106 0.40388 0.70367 1.00000
  Te3 Te 0.27152 0.27152 0.29802 1.00000
  Te4 Te 0.40388 0.07106 0.70367 1.00000
  Te5 Te 0.92894 0.59612 0.29633 1.00000
  Te6 Te 0.59612 0.92894 0.29633 1.00000
Get direct link