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Np2Br4F

Alexandria ALEX

Alex-ID: agm096417552 · Space group: P2/m (#10)

Basic Information

Formula
Np2Br4F
Alex-ID
agm096417552
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
202.24
ų
Cell a
4.6135
Å
Cell b
4.9804
Å
Cell c
8.8018
Å
α angle
90.00
°
β angle
89.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Br4F
Np
2.00 · 28.6%
Br
4.00 · 57.1%
F
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2028
eV/atom
Formation energy
-1.5638
eV/atom
Corrected total energy
-44.9402
eV
Raw total energy
-44.9402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
12.3330
Total magnetisation
0.5710
μB

Additional Information

Prototype ID

AB2C4_4386_spg1

Decomposition

NpBr2F NpBr NpBr3

Computed at

2025-04-10 18:14:40

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: agm096417552).

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 agm096417552
data_agm096417552
_cell_length_a     4.61352
_cell_length_b     4.98041
_cell_length_c     8.80178
_cell_angle_alpha  90.00000
_cell_angle_beta   89.84297
_cell_angle_gamma  90.00000
_cell_volume       202.23942
_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 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.29040 0.50000 0.17523 1.00000
  Br2 Br 0.25835 0.00000 0.65753 1.00000
  Br3 Br 0.74165 0.00000 0.34247 1.00000
  Br4 Br 0.70960 0.50000 0.82477 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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