Navigation

HEAS Data Platform · Materials Science Database

Rb3Pu(NpTe3)2

Alexandria ALEX

Alex-ID: agm033490727 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pu(NpTe3)2
Alex-ID
agm033490727
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
468.01
ų
Cell a
11.0357
Å
Cell b
11.0357
Å
Cell c
10.0343
Å
α angle
70.39
°
β angle
109.61
°
γ angle
155.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pu(NpTe3)2
Rb
3.00 · 25.0%
Pu
1.00 · 8.3%
Np
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.9631
eV/atom
Corrected total energy
-73.5232
eV
Raw total energy
-73.5232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
33.0367
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Rb3Pu(NpTe3)2

Computed at

2024-12-12 00:00:30

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: agm033490727).

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 agm033490727
data_agm033490727
_cell_length_a     11.03573
_cell_length_b     11.03573
_cell_length_c     10.03426
_cell_angle_alpha  70.39462
_cell_angle_beta   109.60538
_cell_angle_gamma  155.93845
_cell_volume       468.01035
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.83451 0.16549 0.66729 1.00000
  Rb3 Rb 0.16549 0.83451 0.33271 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.83355 0.16645 0.16773 1.00000
  Np2 Np 0.16645 0.83355 0.83227 1.00000
  Te1 Te 0.34320 0.65680 0.38724 1.00000
  Te2 Te 0.67808 0.32192 0.05460 1.00000
  Te3 Te 0.65680 0.34320 0.61276 1.00000
  Te4 Te 0.01234 0.98766 0.72429 1.00000
  Te5 Te 0.98766 0.01234 0.27571 1.00000
  Te6 Te 0.32192 0.67808 0.94540 1.00000
Get direct link