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NaCuBr2

Alexandria ALEX

Alex-ID: agm005707162 · Space group: C2/c (#15)

Basic Information

Formula
NaCuBr2
Alex-ID
agm005707162
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
245.66
ų
Cell a
4.4910
Å
Cell b
7.7407
Å
Cell c
7.9667
Å
α angle
68.55
°
β angle
73.63
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCuBr2
Na
2.00 · 25.0%
Cu
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.8552
eV/atom
Corrected total energy
-24.4908
eV
Raw total energy
-24.4908
eV

Electronic Structure

Indirect band gap
2.3872
eV
Direct band gap
2.4964
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1751
μB

Additional Information

Prototype ID

ABC2_8269_spg9

Decomposition

CuBr NaBr

Computed at

2023-07-14 16:58:17.878800

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: agm005707162).

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 agm005707162
data_agm005707162
_cell_length_a     4.49105
_cell_length_b     7.74068
_cell_length_c     7.96675
_cell_angle_alpha  68.54978
_cell_angle_beta   73.63012
_cell_angle_gamma  90.01309
_cell_volume       245.66165
_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
  Na1 Na 0.32576 0.19211 0.53135 1.00000
  Na2 Na 0.82567 0.69214 0.53154 1.00000
  Cu1 Cu 0.32748 0.69294 0.03144 1.00000
  Cu2 Cu 0.32803 0.19258 0.03194 1.00000
  Br1 Br 0.42211 0.60462 0.31269 1.00000
  Br2 Br 0.22983 0.77958 0.75127 1.00000
  Br3 Br 0.94918 0.10459 0.31232 1.00000
  Br4 Br 0.70297 0.27969 0.75046 1.00000
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