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K2Na4Br3Cl2

Alexandria ALEX

Alex-ID: agm004489909 · Space group: I4/mmm (#139)

Basic Information

Formula
K2Na4Br3Cl2
Alex-ID
agm004489909
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
360.38
ų
Cell a
5.2721
Å
Cell b
5.2721
Å
Cell c
13.4909
Å
α angle
101.27
°
β angle
101.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na4Br3Cl2
K
2.00 · 18.2%
Na
4.00 · 36.4%
Br
3.00 · 27.3%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-1.5315
eV/atom
Corrected total energy
-31.8530
eV
Raw total energy
-31.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.2584
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

KBr NaBr NaCl Na

Computed at

2022-06-18 02:37:15.703946

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: agm004489909).

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 agm004489909
data_agm004489909
_cell_length_a     5.27213
_cell_length_b     5.27213
_cell_length_c     13.49089
_cell_angle_alpha  101.26786
_cell_angle_beta   101.26786
_cell_angle_gamma  90.00000
_cell_volume       360.38330
_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 0.29511 0.29510 0.59021 1.00000
  K2 K 0.70489 0.70490 0.40979 1.00000
  Na1 Na 0.42124 0.92124 0.84248 1.00000
  Na2 Na 0.92124 0.42124 0.84248 1.00000
  Na3 Na 0.07876 0.57876 0.15752 1.00000
  Na4 Na 0.57876 0.07876 0.15752 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.15213 0.15213 0.30426 1.00000
  Br3 Br 0.84787 0.84787 0.69574 1.00000
  Cl1 Cl 0.41753 0.41753 0.83505 1.00000
  Cl2 Cl 0.58247 0.58247 0.16495 1.00000
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