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K6H2Br

Alexandria ALEX

Alex-ID: agm097124680 · Space group: P1 (#1)

Basic Information

Formula
K6H2Br
Alex-ID
agm097124680
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
401.56
ų
Cell a
4.3327
Å
Cell b
6.6742
Å
Cell c
14.0707
Å
α angle
90.52
°
β angle
80.74
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6H2Br
K
6.00 · 66.7%
H
2.00 · 22.2%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.4319
eV/atom
Corrected total energy
-18.6524
eV
Raw total energy
-18.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6284_spg1

Decomposition

KH K KBr

Computed at

2025-04-07 00:12:57

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: agm097124680).

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 agm097124680
data_agm097124680
_cell_length_a     4.33270
_cell_length_b     6.67423
_cell_length_c     14.07065
_cell_angle_alpha  90.52322
_cell_angle_beta   80.73690
_cell_angle_gamma  90.17455
_cell_volume       401.56401
_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 0.92626 0.49037 0.97090 1.00000
  K2 K 0.66092 0.90734 0.46939 1.00000
  K3 K 0.74112 0.45800 0.32451 1.00000
  K4 K 0.08311 0.46868 0.62168 1.00000
  K5 K 0.30989 0.99621 0.18883 1.00000
  K6 K 0.50934 0.98458 0.79809 1.00000
  H1 H 0.75391 0.05874 0.29573 1.00000
  H2 H 0.18097 0.63403 0.43417 1.00000
  Br1 Br 0.33448 0.50204 0.14670 1.00000
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