K2Ba(NbCl3)6

Alexandria ALEX

Alex-ID: agm020439656 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

K2Ba(NbCl3)6

Alex-ID

agm020439656

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

720.04

Å³

Cell a

9.6424

Cell b

9.6432

Cell c

10.5289

α angle

62.78

β angle

62.79

γ angle

60.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Ba(NbCl3)6

2.00 · 7.4%

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.9231

eV/atom

Corrected total energy

-139.0394

Raw total energy

-139.0394

Electronic Structure

Indirect band gap

1.0908

Direct band gap

1.0908

DOS at Fermi level

-0.0604

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C6D18_9_spg148

Decomposition

K2Ba(NbCl3)6

Computed at

2024-12-22 18:52:26

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: agm020439656).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020439656
data_agm020439656
_cell_length_a     9.64244
_cell_length_b     9.64322
_cell_length_c     10.52894
_cell_angle_alpha  62.77983
_cell_angle_beta   62.79017
_cell_angle_gamma  60.00764
_cell_volume       720.04233
_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 0.77729 0.77715 0.66785 1.00000
  K2 K 0.22271 0.22285 0.33215 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.06610 0.20920 0.86588 1.00000
  Nb2 Nb 0.93390 0.79080 0.13412 1.00000
  Nb3 Nb 0.85858 0.06578 0.86600 1.00000
  Nb4 Nb 0.14142 0.93422 0.13400 1.00000
  Nb5 Nb 0.20931 0.85828 0.86629 1.00000
  Nb6 Nb 0.79069 0.14172 0.13371 1.00000
  Cl1 Cl 0.85547 0.52120 0.30648 1.00000
  Cl2 Cl 0.08102 0.91286 0.68212 1.00000
  Cl3 Cl 0.67639 0.91945 0.31809 1.00000
  Cl4 Cl 0.32361 0.08055 0.68191 1.00000
  Cl5 Cl 0.41217 0.75555 0.00065 1.00000
  Cl6 Cl 0.91363 0.32314 0.68162 1.00000
  Cl7 Cl 0.31735 0.85603 0.30630 1.00000
  Cl8 Cl 0.24452 0.16829 0.99946 1.00000
  Cl9 Cl 0.58783 0.24445 0.99935 1.00000
  Cl10 Cl 0.68265 0.14397 0.69370 1.00000
  Cl11 Cl 0.75548 0.83171 0.00054 1.00000
  Cl12 Cl 0.16805 0.58754 0.00015 1.00000
  Cl13 Cl 0.91898 0.08714 0.31788 1.00000
  Cl14 Cl 0.47922 0.68208 0.69431 1.00000
  Cl15 Cl 0.83195 0.41246 0.99985 1.00000
  Cl16 Cl 0.08637 0.67686 0.31838 1.00000
  Cl17 Cl 0.14453 0.47880 0.69352 1.00000
  Cl18 Cl 0.52078 0.31792 0.30569 1.00000

Get direct link