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NpBr5

Alexandria ALEX

Alex-ID: agm010174656 · Space group: C2/c (#15)

Basic Information

Formula
NpBr5
Alex-ID
agm010174656
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
504.01
ų
Cell a
7.9489
Å
Cell b
7.9489
Å
Cell c
10.3746
Å
α angle
71.37
°
β angle
71.37
°
γ angle
55.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpBr5
Np
2.00 · 16.7%
Br
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.0496
eV/atom
Corrected total energy
-55.2058
eV
Raw total energy
-55.2058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.8464
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB5_24_spg9

Decomposition

NpBr5

Computed at

2024-05-10 23:46:20.056146

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: agm010174656).

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 agm010174656
data_agm010174656
_cell_length_a     7.94893
_cell_length_b     7.94893
_cell_length_c     10.37461
_cell_angle_alpha  71.37382
_cell_angle_beta   71.37382
_cell_angle_gamma  55.53225
_cell_volume       504.00912
_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 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.79785 0.38446 0.54116 1.00000
  Br2 Br 0.67326 0.96731 0.63202 1.00000
  Br3 Br 0.03269 0.32674 0.86798 1.00000
  Br4 Br 0.15941 0.84059 0.75000 1.00000
  Br5 Br 0.38446 0.79785 0.04116 1.00000
  Br6 Br 0.61554 0.20215 0.95884 1.00000
  Br7 Br 0.84059 0.15941 0.25000 1.00000
  Br8 Br 0.96731 0.67326 0.13202 1.00000
  Br9 Br 0.32674 0.03269 0.36798 1.00000
  Br10 Br 0.20215 0.61554 0.45884 1.00000
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