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NpSeBr2

Alexandria ALEX

Alex-ID: agm005751745 · Space group: Cm (#8)

Basic Information

Formula
NpSeBr2
Alex-ID
agm005751745
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
141.36
ų
Cell a
3.8385
Å
Cell b
5.3725
Å
Cell c
7.8545
Å
α angle
109.44
°
β angle
90.00
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSeBr2
Np
1.00 · 25.0%
Se
1.00 · 25.0%
Br
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-1.0359
eV/atom
Corrected total energy
-23.9208
eV
Raw total energy
-23.9208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
12.1973
Total magnetisation
2.9997
μB

Additional Information

Prototype ID

ABC2_6867_spg12

Decomposition

Np(SeBr)2 Np2Se5 NpBr3

Computed at

2023-07-13 11:52:21.441410

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: agm005751745).

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 agm005751745
data_agm005751745
_cell_length_a     3.83847
_cell_length_b     5.37245
_cell_length_c     7.85445
_cell_angle_alpha  109.44080
_cell_angle_beta   90.00000
_cell_angle_gamma  110.93058
_cell_volume       141.35509
_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
  Np1 Np 0.72626 0.45252 0.37508 1.00000
  Se1 Se 0.43847 0.87693 0.37484 1.00000
  Br1 Br 0.08840 0.17679 0.09080 1.00000
  Br2 Br 0.24688 0.49375 0.65928 1.00000
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