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Na2NpBr6

Alexandria ALEX

Alex-ID: agm003485196 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Na2NpBr6
Alex-ID
agm003485196
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
631.39
ų
Cell a
6.9592
Å
Cell b
6.9592
Å
Cell c
13.0371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NpBr6
Na
4.00 · 22.2%
Np
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-1.3810
eV/atom
Corrected total energy
-76.0898
eV
Raw total energy
-76.0898
eV

Electronic Structure

Indirect band gap
0.2987
eV
Direct band gap
0.3028
eV
DOS at Fermi level
9.4728
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

Na2NpBr6

Computed at

2022-02-28 15:44:39.484101

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: agm003485196).

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 agm003485196
data_agm003485196
_cell_length_a     6.95920
_cell_length_b     6.95920
_cell_length_c     13.03706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       631.39142
_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
  Na1 Na 0.00000 0.00000 0.33416 1.00000
  Na2 Na 0.50000 0.50000 0.83416 1.00000
  Na3 Na 0.50000 0.50000 0.16584 1.00000
  Na4 Na 0.00000 0.00000 0.66584 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.30683 0.30683 0.34435 1.00000
  Br2 Br 0.69317 0.69317 0.34435 1.00000
  Br3 Br 0.19317 0.80683 0.84435 1.00000
  Br4 Br 0.80683 0.19317 0.84435 1.00000
  Br5 Br 0.19317 0.80683 0.15565 1.00000
  Br6 Br 0.80683 0.19317 0.15565 1.00000
  Br7 Br 0.30683 0.30683 0.65565 1.00000
  Br8 Br 0.69317 0.69317 0.65565 1.00000
  Br9 Br 0.28336 0.28336 0.00000 1.00000
  Br10 Br 0.71664 0.71664 0.00000 1.00000
  Br11 Br 0.21664 0.78336 0.50000 1.00000
  Br12 Br 0.78336 0.21664 0.50000 1.00000
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