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Cu2NiBr4

Alexandria ALEX

Alex-ID: agm096401283 · Space group: P1 (#1)

Basic Information

Formula
Cu2NiBr4
Alex-ID
agm096401283
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.76
ų
Cell a
4.1354
Å
Cell b
4.3255
Å
Cell c
9.9514
Å
α angle
90.43
°
β angle
92.95
°
γ angle
89.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2NiBr4
Cu
2.00 · 28.6%
Ni
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.1730
eV/atom
Corrected total energy
-22.0062
eV
Raw total energy
-22.0062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.9521
Total magnetisation
1.4781
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

Cu3Br4 NiBr2 Ni

Computed at

2025-04-11 10:42:02

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: agm096401283).

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 agm096401283
data_agm096401283
_cell_length_a     4.13541
_cell_length_b     4.32549
_cell_length_c     9.95145
_cell_angle_alpha  90.42869
_cell_angle_beta   92.94950
_cell_angle_gamma  89.43462
_cell_volume       177.75927
_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
  Cu1 Cu 0.14964 0.98834 0.03533 1.00000
  Cu2 Cu 0.72448 0.66715 0.52484 1.00000
  Ni1 Ni 0.62063 0.16869 0.88470 1.00000
  Br1 Br 0.33361 0.66469 0.86154 1.00000
  Br2 Br 0.21170 0.66522 0.40381 1.00000
  Br3 Br 0.77381 0.16918 0.65793 1.00000
  Br4 Br 0.68614 0.17674 0.13185 1.00000
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