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Rb2Np(CrSe3)2

Alexandria ALEX

Alex-ID: agm030334267 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Np(CrSe3)2
Alex-ID
agm030334267
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.41
ų
Cell a
6.6684
Å
Cell b
6.6684
Å
Cell c
8.4697
Å
α angle
83.07
°
β angle
96.93
°
γ angle
59.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Np(CrSe3)2
Rb
2.00 · 18.2%
Np
1.00 · 9.1%
Cr
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9287
eV/atom
Corrected total energy
-65.2819
eV
Raw total energy
-65.2819
eV

Electronic Structure

Indirect band gap
0.0923
eV
Direct band gap
0.0961
eV
DOS at Fermi level
8.5404
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Np(CrSe3)2

Computed at

2025-01-22 10:03:41

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: agm030334267).

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 agm030334267
data_agm030334267
_cell_length_a     6.66838
_cell_length_b     6.66838
_cell_length_c     8.46965
_cell_angle_alpha  83.06656
_cell_angle_beta   96.93344
_cell_angle_gamma  59.40163
_cell_volume       314.41105
_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 0.83899 0.83899 0.00000 1.00000
  Rb2 Rb 0.16101 0.16101 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.33332 0.33332 0.50000 1.00000
  Cr2 Cr 0.66668 0.66668 0.50000 1.00000
  Se1 Se 0.30681 0.69319 0.31963 1.00000
  Se2 Se 0.58479 0.05554 0.32169 1.00000
  Se3 Se 0.69319 0.30681 0.68037 1.00000
  Se4 Se 0.94446 0.41521 0.32169 1.00000
  Se5 Se 0.41521 0.94446 0.67831 1.00000
  Se6 Se 0.05554 0.58479 0.67831 1.00000
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