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Ni2AsBr2

Alexandria ALEX

Alex-ID: agm002936724 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni2AsBr2
Alex-ID
agm002936724
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
95.69
ų
Cell a
4.3216
Å
Cell b
4.3216
Å
Cell c
5.9657
Å
α angle
68.76
°
β angle
68.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2AsBr2
Ni
2.00 · 40.0%
As
1.00 · 20.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
1.0430
eV/atom
Formation energy
0.7055
eV/atom
Corrected total energy
-16.0355
eV
Raw total energy
-16.0355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.5078
Total magnetisation
1.0843
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

AsBr3 Ni11As8 NiBr2

Computed at

2016-12-01 04:03:42

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: agm002936724).

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 agm002936724
data_agm002936724
_cell_length_a     4.32156
_cell_length_b     4.32156
_cell_length_c     5.96572
_cell_angle_alpha  68.76465
_cell_angle_beta   68.76465
_cell_angle_gamma  90.00000
_cell_volume       95.68891
_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 0.38332 0.38332 0.23336 1.00000
  Ni2 Ni 0.61668 0.61668 0.76664 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75000 0.25000 0.50000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
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