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K3NbBr6

Alexandria ALEX

Alex-ID: agm006041235 · Space group: P2_1/c (#14)

Basic Information

Formula
K3NbBr6
Alex-ID
agm006041235
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
712.07
ų
Cell a
7.7411
Å
Cell b
8.1860
Å
Cell c
13.4758
Å
α angle
90.00
°
β angle
56.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3NbBr6
K
6.00 · 30.0%
Nb
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-1.3474
eV/atom
Corrected total energy
-73.7747
eV
Raw total energy
-73.7747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.0179
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

K2NbBr6 Nb3Br8 KBr

Computed at

2023-09-15 18:03:31

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: agm006041235).

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 agm006041235
data_agm006041235
_cell_length_a     7.74108
_cell_length_b     8.18601
_cell_length_c     13.47578
_cell_angle_alpha  90.00000
_cell_angle_beta   56.49712
_cell_angle_gamma  90.00000
_cell_volume       712.06566
_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 0.21316 0.91543 0.25674 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.78684 0.08457 0.74326 1.00000
  K4 K 0.21316 0.58457 0.75674 1.00000
  K5 K 0.50000 0.00000 0.50000 1.00000
  K6 K 0.78684 0.41543 0.24326 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.21860 0.17163 0.06263 1.00000
  Br2 Br 0.90116 0.22220 0.43792 1.00000
  Br3 Br 0.66192 0.46785 0.71972 1.00000
  Br4 Br 0.33808 0.53215 0.28028 1.00000
  Br5 Br 0.09884 0.77780 0.56208 1.00000
  Br6 Br 0.78140 0.82837 0.93737 1.00000
  Br7 Br 0.21860 0.32837 0.56263 1.00000
  Br8 Br 0.90116 0.27780 0.93792 1.00000
  Br9 Br 0.66192 0.03215 0.21972 1.00000
  Br10 Br 0.33808 0.96785 0.78028 1.00000
  Br11 Br 0.09884 0.72220 0.06208 1.00000
  Br12 Br 0.78140 0.67163 0.43737 1.00000
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