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Np3AlBr3

Alexandria ALEX

Alex-ID: agm002249490 · Space group: Pm-3m (#221)

Basic Information

Formula
Np3AlBr3
Alex-ID
agm002249490
Elements
3
Sites
7
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
204.87
ų
Cell a
5.8951
Å
Cell b
5.8951
Å
Cell c
5.8951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3AlBr3
Np
3.00 · 42.9%
Al
1.00 · 14.3%
Br
3.00 · 42.9%

Energy & Stability

Energy above hull
0.5664
eV/atom
Formation energy
-0.3307
eV/atom
Corrected total energy
-49.9015
eV
Raw total energy
-49.9015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8871
Total magnetisation
13.0340
μB

Additional Information

Prototype ID

AB3C3_0_spg221

Decomposition

NpAl3 NpBr3 NpBr

Computed at

2018-09-15 11:12:21

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: agm002249490).

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 agm002249490
data_agm002249490
_cell_length_a     5.89510
_cell_length_b     5.89510
_cell_length_c     5.89510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.86753
_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 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
  Br2 Br 0.50000 0.00000 0.00000 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
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