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K2NaBr4

Alexandria ALEX

Alex-ID: agm096139213 · Space group: P-1 (#2)

Basic Information

Formula
K2NaBr4
Alex-ID
agm096139213
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.95
ų
Cell a
4.6183
Å
Cell b
7.9761
Å
Cell c
7.1397
Å
α angle
92.57
°
β angle
101.98
°
γ angle
88.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaBr4
K
2.00 · 28.6%
Na
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
-1.2534
eV/atom
Corrected total energy
-18.9885
eV
Raw total energy
-18.9885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
3.5533
Total magnetisation
0.9940
μB

Additional Information

Prototype ID

AB2C4_344_spg2

Decomposition

KBr3 NaBr KBr

Computed at

2025-04-11 09:22:50

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: agm096139213).

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 agm096139213
data_agm096139213
_cell_length_a     4.61833
_cell_length_b     7.97611
_cell_length_c     7.13968
_cell_angle_alpha  92.56703
_cell_angle_beta   101.97548
_cell_angle_gamma  88.17570
_cell_volume       256.94893
_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
  K1 K 0.00099 0.00004 0.99937 1.00000
  K2 K 0.49830 0.00029 0.50001 1.00000
  Na1 Na 0.00177 0.49950 0.00094 1.00000
  Br1 Br 0.46636 0.73106 0.85483 1.00000
  Br2 Br 0.95609 0.74372 0.32581 1.00000
  Br3 Br 0.04049 0.25690 0.67288 1.00000
  Br4 Br 0.53600 0.26847 0.14615 1.00000
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