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Rb2BaNp2Se7

Alexandria ALEX

Alex-ID: agm033820522 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2BaNp2Se7
Alex-ID
agm033820522
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
418.00
ų
Cell a
14.5710
Å
Cell b
14.5710
Å
Cell c
14.5710
Å
α angle
158.43
°
β angle
158.43
°
γ angle
30.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaNp2Se7
Rb
2.00 · 16.7%
Ba
1.00 · 8.3%
Np
2.00 · 16.7%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-1.2154
eV/atom
Corrected total energy
-68.7584
eV
Raw total energy
-68.7583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
14.6278
Total magnetisation
3.9918
μB

Additional Information

Prototype ID

AB2C2D7_8_spg139

Decomposition

Ba5(NpSe4)3 Rb2NpSe3 Rb2Se5 NpSe3

Computed at

2024-11-17 01:14:09.786511

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: agm033820522).

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 agm033820522
data_agm033820522
_cell_length_a     14.57101
_cell_length_b     14.57101
_cell_length_c     14.57101
_cell_angle_alpha  158.42588
_cell_angle_beta   158.42588
_cell_angle_gamma  30.69629
_cell_volume       418.00420
_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 0.18436 0.18436 0.00000 1.00000
  Rb2 Rb 0.81564 0.81564 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.40304 0.40304 0.00000 1.00000
  Np2 Np 0.59696 0.59696 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.68990 0.68990 0.00000 1.00000
  Se3 Se 0.31010 0.31010 0.00000 1.00000
  Se4 Se 0.08901 0.58901 0.50000 1.00000
  Se5 Se 0.58901 0.08901 0.50000 1.00000
  Se6 Se 0.41099 0.91099 0.50000 1.00000
  Se7 Se 0.91099 0.41099 0.50000 1.00000
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