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NpGa2Br5

Alexandria ALEX

Alex-ID: agm005890552 · Space group: P1 (#1)

Basic Information

Formula
NpGa2Br5
Alex-ID
agm005890552
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
331.58
ų
Cell a
5.8426
Å
Cell b
8.3942
Å
Cell c
8.4342
Å
α angle
91.83
°
β angle
66.55
°
γ angle
64.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGa2Br5
Np
1.00 · 12.5%
Ga
2.00 · 25.0%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.8999
eV/atom
Corrected total energy
-34.5627
eV
Raw total energy
-34.5627
eV

Electronic Structure

Indirect band gap
0.1161
eV
Direct band gap
0.1365
eV
DOS at Fermi level
5.1914
Total magnetisation
-4.0000
μB

Additional Information

Prototype ID

AB2C5_540_spg8

Decomposition

GaBr NpBr3

Computed at

2023-08-25 05:43:25

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: agm005890552).

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 agm005890552
data_agm005890552
_cell_length_a     5.84264
_cell_length_b     8.39422
_cell_length_c     8.43415
_cell_angle_alpha  91.83491
_cell_angle_beta   66.54787
_cell_angle_gamma  64.37666
_cell_volume       331.57628
_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 0.02172 0.02135 0.99854 1.00000
  Ga1 Ga 0.65997 0.59900 0.19425 1.00000
  Ga2 Ga 0.67885 0.02059 0.57724 1.00000
  Br1 Br 0.62352 0.28203 0.33359 1.00000
  Br2 Br 0.01360 0.32456 0.85035 1.00000
  Br3 Br 0.08400 0.74408 0.19960 1.00000
  Br4 Br 0.35788 0.82129 0.62966 1.00000
  Br5 Br 0.56046 0.96412 0.99379 1.00000
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