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Na2LiCuBr5

Alexandria ALEX

Alex-ID: agm005151344 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2LiCuBr5
Alex-ID
agm005151344
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
495.49
ų
Cell a
3.9428
Å
Cell b
10.4384
Å
Cell c
12.2599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiCuBr5
Na
4.00 · 22.2%
Li
2.00 · 11.1%
Cu
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-1.0678
eV/atom
Corrected total energy
-53.3729
eV
Raw total energy
-53.3729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.0616
Total magnetisation
0.6242
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

CuBr2 NaBr LiBr

Computed at

2023-01-09 15:54:07.396701

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: agm005151344).

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 agm005151344
data_agm005151344
_cell_length_a     3.94276
_cell_length_b     10.43841
_cell_length_c     12.25992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.88615
_cell_volume       495.49019
_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 0.86976 0.73951 0.82837 1.00000
  Na2 Na 0.16274 0.32547 0.68154 1.00000
  Na3 Na 0.13024 0.26049 0.32837 1.00000
  Na4 Na 0.83726 0.67453 0.18154 1.00000
  Li1 Li 0.79077 0.58154 0.53098 1.00000
  Li2 Li 0.20923 0.41846 0.03098 1.00000
  Cu1 Cu 0.55520 0.11039 0.92743 1.00000
  Cu2 Cu 0.44480 0.88961 0.42743 1.00000
  Br1 Br 0.33516 0.67031 0.00616 1.00000
  Br2 Br 0.66988 0.33975 0.86781 1.00000
  Br3 Br 0.48504 0.97007 0.77491 1.00000
  Br4 Br 0.30516 0.61031 0.67300 1.00000
  Br5 Br 0.96417 0.92835 0.53376 1.00000
  Br6 Br 0.66484 0.32969 0.50616 1.00000
  Br7 Br 0.33012 0.66025 0.36781 1.00000
  Br8 Br 0.51496 0.02993 0.27491 1.00000
  Br9 Br 0.69484 0.38969 0.17300 1.00000
  Br10 Br 0.03583 0.07165 0.03376 1.00000
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