Navigation

HEAS Data Platform · Materials Science Database

Cs2Np(BSe3)2

Alexandria ALEX

Alex-ID: agm004573010 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Np(BSe3)2
Alex-ID
agm004573010
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
352.57
ų
Cell a
7.2927
Å
Cell b
7.2927
Å
Cell c
8.7365
Å
α angle
65.33
°
β angle
65.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Np(BSe3)2
Cs
2.00 · 18.2%
Np
1.00 · 9.1%
B
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.6687
eV/atom
Corrected total energy
-56.3083
eV
Raw total energy
-56.3083
eV

Electronic Structure

Indirect band gap
0.0278
eV
Direct band gap
0.0381
eV
DOS at Fermi level
4.6864
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

CsNpSe3 CsBSe3 Cs(NpSe3)2 Cs4(BSe)9

Computed at

2022-06-23 06:29:03.117731

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: agm004573010).

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 agm004573010
data_agm004573010
_cell_length_a     7.29266
_cell_length_b     7.29266
_cell_length_c     8.73652
_cell_angle_alpha  65.33155
_cell_angle_beta   65.33155
_cell_angle_gamma  60.00000
_cell_volume       352.57228
_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
  Cs1 Cs 0.77628 0.77628 0.67117 1.00000
  Cs2 Cs 0.22372 0.22372 0.32883 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  B1 B 0.40199 0.40199 0.79404 1.00000
  B2 B 0.59801 0.59801 0.20596 1.00000
  Se1 Se 0.74736 0.74736 0.22326 1.00000
  Se2 Se 0.28201 0.74736 0.22326 1.00000
  Se3 Se 0.74736 0.28201 0.22326 1.00000
  Se4 Se 0.25264 0.71799 0.77674 1.00000
  Se5 Se 0.71799 0.25264 0.77674 1.00000
  Se6 Se 0.25264 0.25264 0.77674 1.00000
Get direct link