Navigation

HEAS Data Platform · Materials Science Database

NiSe3Br5

Alexandria ALEX

Alex-ID: agm072809528 · Space group: P1 (#1)

Basic Information

Formula
NiSe3Br5
Alex-ID
agm072809528
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
363.05
ų
Cell a
7.1387
Å
Cell b
8.2083
Å
Cell c
8.5609
Å
α angle
124.21
°
β angle
62.73
°
γ angle
112.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSe3Br5
Ni
1.00 · 11.1%
Se
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.0845
eV/atom
Corrected total energy
-25.3803
eV
Raw total energy
-25.3803
eV

Electronic Structure

Indirect band gap
0.4070
eV
Direct band gap
0.4926
eV
DOS at Fermi level
0.2267
Total magnetisation
0.9274
μB

Additional Information

Prototype ID

AB3C5_1611_spg1

Decomposition

SeBr NiSeBr SeBr4

Computed at

2024-09-25 22:20:56.118848

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: agm072809528).

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 agm072809528
data_agm072809528
_cell_length_a     7.13867
_cell_length_b     8.20830
_cell_length_c     8.56090
_cell_angle_alpha  124.21438
_cell_angle_beta   62.72855
_cell_angle_gamma  112.70512
_cell_volume       363.05000
_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
  Ni1 Ni 0.04387 0.03202 0.07887 1.00000
  Se1 Se 0.67112 0.59134 0.84434 1.00000
  Se2 Se 0.96362 0.84211 0.78112 1.00000
  Se3 Se 0.80349 0.41889 0.90811 1.00000
  Br1 Br 0.22821 0.65358 0.49561 1.00000
  Br2 Br 0.38271 0.22566 0.99668 1.00000
  Br3 Br 0.95262 0.16366 0.58334 1.00000
  Br4 Br 0.82533 0.23738 0.17040 1.00000
  Br5 Br 0.12902 0.83536 0.14153 1.00000
Get direct link