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Rb(NpTe2)2

Alexandria ALEX

Alex-ID: agm035562278 · Space group: R-3m (#166)

Basic Information

Formula
Rb(NpTe2)2
Alex-ID
agm035562278
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.53
ų
Cell a
15.9100
Å
Cell b
15.9100
Å
Cell c
15.9100
Å
α angle
16.21
°
β angle
16.21
°
γ angle
16.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(NpTe2)2
Rb
1.00 · 14.3%
Np
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.7359
eV/atom
Corrected total energy
-44.5672
eV
Raw total energy
-44.5672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4054
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C4_199_spg187

Decomposition

Rb2(NpTe2)3 NpTe2

Computed at

2025-04-19 04:04:20

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: agm035562278).

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 agm035562278
data_agm035562278
_cell_length_a     15.91005
_cell_length_b     15.91005
_cell_length_c     15.91005
_cell_angle_alpha  16.20756
_cell_angle_beta   16.20756
_cell_angle_gamma  16.20756
_cell_volume       273.53088
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.57411 0.57411 0.57411 1.00000
  Np2 Np 0.42589 0.42589 0.42589 1.00000
  Te1 Te 0.87289 0.87289 0.87289 1.00000
  Te2 Te 0.72160 0.72160 0.72160 1.00000
  Te3 Te 0.27840 0.27840 0.27840 1.00000
  Te4 Te 0.12711 0.12711 0.12711 1.00000
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