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Np2(IBr)3

Alexandria ALEX

Alex-ID: agm071344779 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Np2(IBr)3
Alex-ID
agm071344779
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,893.76
ų
Cell a
12.3720
Å
Cell b
12.3720
Å
Cell c
12.3720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2(IBr)3
Np
8.00 · 25.0%
I
12.00 · 37.5%
Br
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.1026
eV/atom
Corrected total energy
-177.4852
eV
Raw total energy
-177.4852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
62.0034
Total magnetisation
32.0000
μB

Additional Information

Prototype ID

A2B3C3_1854_spg212

Decomposition

NpI3 NpBr3

Computed at

2024-09-09 03:28:31.956660

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: agm071344779).

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 agm071344779
data_agm071344779
_cell_length_a     12.37204
_cell_length_b     12.37204
_cell_length_c     12.37204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1893.75551
_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 0.38440 0.38440 0.38440 1.00000
  Np2 Np 0.11560 0.61560 0.88440 1.00000
  Np3 Np 0.61560 0.88440 0.11560 1.00000
  Np4 Np 0.88440 0.11560 0.61560 1.00000
  Np5 Np 0.63440 0.13440 0.36560 1.00000
  Np6 Np 0.86560 0.86560 0.86560 1.00000
  Np7 Np 0.13440 0.36560 0.63440 1.00000
  Np8 Np 0.36560 0.63440 0.13440 1.00000
  I1 I 0.62500 0.13525 0.11475 1.00000
  I2 I 0.87500 0.86475 0.61475 1.00000
  I3 I 0.37500 0.63525 0.38525 1.00000
  I4 I 0.12500 0.36475 0.88525 1.00000
  I5 I 0.11475 0.62500 0.13525 1.00000
  I6 I 0.61475 0.87500 0.86475 1.00000
  I7 I 0.38525 0.37500 0.63525 1.00000
  I8 I 0.88525 0.12500 0.36475 1.00000
  I9 I 0.13525 0.11475 0.62500 1.00000
  I10 I 0.86475 0.61475 0.87500 1.00000
  I11 I 0.63525 0.38525 0.37500 1.00000
  I12 I 0.36475 0.88525 0.12500 1.00000
  Br1 Br 0.62500 0.90240 0.34760 1.00000
  Br2 Br 0.87500 0.09760 0.84760 1.00000
  Br3 Br 0.37500 0.40240 0.15240 1.00000
  Br4 Br 0.12500 0.59760 0.65240 1.00000
  Br5 Br 0.34760 0.62500 0.90240 1.00000
  Br6 Br 0.84760 0.87500 0.09760 1.00000
  Br7 Br 0.15240 0.37500 0.40240 1.00000
  Br8 Br 0.65240 0.12500 0.59760 1.00000
  Br9 Br 0.90240 0.34760 0.62500 1.00000
  Br10 Br 0.09760 0.84760 0.87500 1.00000
  Br11 Br 0.40240 0.15240 0.37500 1.00000
  Br12 Br 0.59760 0.65240 0.12500 1.00000
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