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Rb3Np(USe3)2

Alexandria ALEX

Alex-ID: agm033113040 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Np(USe3)2
Alex-ID
agm033113040
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.17
ų
Cell a
10.3527
Å
Cell b
10.3527
Å
Cell c
9.4375
Å
α angle
69.14
°
β angle
110.86
°
γ angle
156.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Np(USe3)2
Rb
3.00 · 25.0%
Np
1.00 · 8.3%
U
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.2188
eV/atom
Corrected total energy
-73.9895
eV
Raw total energy
-73.9895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
20.6592
Total magnetisation
10.0007
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Rb3NpU3Se8 Rb2USe3 Np2Se

Computed at

2025-02-03 04:29:26

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: agm033113040).

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 agm033113040
data_agm033113040
_cell_length_a     10.35269
_cell_length_b     10.35269
_cell_length_c     9.43750
_cell_angle_alpha  69.14407
_cell_angle_beta   110.85593
_cell_angle_gamma  156.26917
_cell_volume       379.17393
_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 0.50000 1.00000
  Rb2 Rb 0.83408 0.16592 0.16605 1.00000
  Rb3 Rb 0.16592 0.83408 0.83395 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  U1 U 0.83330 0.16670 0.66635 1.00000
  U2 U 0.16670 0.83330 0.33365 1.00000
  Se1 Se 0.34387 0.65613 0.88575 1.00000
  Se2 Se 0.67830 0.32170 0.55454 1.00000
  Se3 Se 0.65613 0.34387 0.11425 1.00000
  Se4 Se 0.01260 0.98740 0.22293 1.00000
  Se5 Se 0.98740 0.01260 0.77707 1.00000
  Se6 Se 0.32170 0.67830 0.44546 1.00000
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