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Rb2NpAsSe5

Alexandria ALEX

Alex-ID: agm005156464 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2NpAsSe5
Alex-ID
agm005156464
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
634.41
ų
Cell a
4.3945
Å
Cell b
10.0438
Å
Cell c
14.7306
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NpAsSe5
Rb
4.00 · 22.2%
Np
2.00 · 11.1%
As
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.8200
eV/atom
Corrected total energy
-88.7170
eV
Raw total energy
-88.7170
eV

Electronic Structure

Indirect band gap
0.0321
eV
Direct band gap
0.0452
eV
DOS at Fermi level
12.7421
Total magnetisation
4.0546
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

Rb3AsSe4 RbAsSe2 Np2Se5 Rb(NpSe2)2

Computed at

2023-01-21 03:14:46.186925

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: agm005156464).

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 agm005156464
data_agm005156464
_cell_length_a     4.39446
_cell_length_b     10.04375
_cell_length_c     14.73059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.63656
_cell_volume       634.41368
_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 0.86740 0.73479 0.81990 1.00000
  Rb2 Rb 0.11520 0.23041 0.67194 1.00000
  Rb3 Rb 0.13260 0.26521 0.31990 1.00000
  Rb4 Rb 0.88480 0.76959 0.17194 1.00000
  Np1 Np 0.80083 0.60166 0.53163 1.00000
  Np2 Np 0.19917 0.39834 0.03163 1.00000
  As1 As 0.55362 0.10725 0.92648 1.00000
  As2 As 0.44638 0.89275 0.42648 1.00000
  Se1 Se 0.33002 0.66005 0.99927 1.00000
  Se2 Se 0.67961 0.35922 0.90289 1.00000
  Se3 Se 0.50419 0.00838 0.78206 1.00000
  Se4 Se 0.29559 0.59118 0.64974 1.00000
  Se5 Se 0.94113 0.88226 0.54005 1.00000
  Se6 Se 0.66998 0.33995 0.49927 1.00000
  Se7 Se 0.32039 0.64078 0.40289 1.00000
  Se8 Se 0.49581 0.99162 0.28206 1.00000
  Se9 Se 0.70441 0.40882 0.14974 1.00000
  Se10 Se 0.05887 0.11774 0.04005 1.00000
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