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Na2LiMnBr6

Alexandria ALEX

Alex-ID: agm004955596 · Space group: P1 (#1)

Basic Information

Formula
Na2LiMnBr6
Alex-ID
agm004955596
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
284.88
ų
Cell a
7.3891
Å
Cell b
7.2866
Å
Cell c
7.7522
Å
α angle
57.80
°
β angle
61.25
°
γ angle
56.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiMnBr6
Na
2.00 · 20.0%
Li
1.00 · 10.0%
Mn
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-1.1529
eV/atom
Corrected total energy
-35.2878
eV
Raw total energy
-35.2878
eV

Electronic Structure

Indirect band gap
0.5689
eV
Direct band gap
0.6066
eV
DOS at Fermi level
-0.2338
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

MnBr3 LiBr NaBr

Computed at

2022-07-26 18:23:07.697185

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: agm004955596).

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 agm004955596
data_agm004955596
_cell_length_a     7.38912
_cell_length_b     7.28658
_cell_length_c     7.75222
_cell_angle_alpha  57.80459
_cell_angle_beta   61.24625
_cell_angle_gamma  56.83255
_cell_volume       284.88189
_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 0.54709 0.50601 0.40440 1.00000
  Na2 Na 0.01244 0.04153 0.95316 1.00000
  Li1 Li 0.74907 0.83103 0.61330 1.00000
  Mn1 Mn 0.32518 0.32915 0.00818 1.00000
  Br1 Br 0.60365 0.16022 0.28356 1.00000
  Br2 Br 0.22916 0.98455 0.23324 1.00000
  Br3 Br 0.00168 0.54719 0.22663 1.00000
  Br4 Br 0.42198 0.68355 0.77262 1.00000
  Br5 Br 0.67671 0.10342 0.79349 1.00000
  Br6 Br 0.09465 0.47496 0.72660 1.00000
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