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K3H7Br2

Alexandria ALEX

Alex-ID: agm101779264 · Space group: P1 (#1)

Basic Information

Formula
K3H7Br2
Alex-ID
agm101779264
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
239.74
ų
Cell a
4.7984
Å
Cell b
4.9080
Å
Cell c
12.0156
Å
α angle
87.38
°
β angle
91.52
°
γ angle
121.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3H7Br2
K
3.00 · 25.0%
H
7.00 · 58.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.6505
eV/atom
Corrected total energy
-37.1365
eV
Raw total energy
-37.1365
eV

Electronic Structure

Indirect band gap
2.4499
eV
Direct band gap
2.4499
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_907_spg1

Decomposition

KH7 KBr

Computed at

2025-05-18 20:19:58

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: agm101779264).

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 agm101779264
data_agm101779264
_cell_length_a     4.79836
_cell_length_b     4.90800
_cell_length_c     12.01557
_cell_angle_alpha  87.38062
_cell_angle_beta   91.52113
_cell_angle_gamma  121.99367
_cell_volume       239.73810
_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 0.89240 0.93254 0.98866 1.00000
  K2 K 0.53181 0.22967 0.30967 1.00000
  K3 K 0.90337 0.96278 0.65043 1.00000
  H1 H 0.69468 0.43085 0.51859 1.00000
  H2 H 0.00134 0.79806 0.44736 1.00000
  H3 H 0.07726 0.26310 0.43064 1.00000
  H4 H 0.10923 0.43484 0.42692 1.00000
  H5 H 0.23495 0.63477 0.63890 1.00000
  H6 H 0.56300 0.26682 0.54653 1.00000
  H7 H 0.20784 0.67964 0.57921 1.00000
  Br1 Br 0.56408 0.28537 0.81928 1.00000
  Br2 Br 0.22005 0.58154 0.14382 1.00000
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