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KReBr5

Alexandria ALEX

Alex-ID: agm005753190 · Space group: C2/c (#15)

Basic Information

Formula
KReBr5
Alex-ID
agm005753190
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
516.66
ų
Cell a
9.2917
Å
Cell b
9.2917
Å
Cell c
7.4764
Å
α angle
69.77
°
β angle
69.77
°
γ angle
104.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KReBr5
K
2.00 · 14.3%
Re
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.6480
eV/atom
Corrected total energy
-52.9013
eV
Raw total energy
-52.9013
eV

Electronic Structure

Indirect band gap
0.4606
eV
Direct band gap
0.5987
eV
DOS at Fermi level
0.3492
Total magnetisation
6.0025
μB

Additional Information

Prototype ID

ABC5_1052_spg15

Decomposition

KReBr6 K2ReBr6 KRe3Br10

Computed at

2023-07-14 10:46:36.739763

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: agm005753190).

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 agm005753190
data_agm005753190
_cell_length_a     9.29171
_cell_length_b     9.29171
_cell_length_c     7.47637
_cell_angle_alpha  69.77159
_cell_angle_beta   69.77159
_cell_angle_gamma  104.31122
_cell_volume       516.66166
_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 0.17084 0.32911 0.25002 1.00000
  K2 K 0.82911 0.67084 0.75002 1.00000
  Re1 Re 0.99998 0.00004 0.99996 1.00000
  Re2 Re 0.50004 0.49998 0.49996 1.00000
  Br1 Br 0.15843 0.97852 0.21539 1.00000
  Br2 Br 0.41615 0.68750 0.26405 1.00000
  Br3 Br 0.47852 0.65843 0.71539 1.00000
  Br4 Br 0.82246 0.67749 0.25003 1.00000
  Br5 Br 0.81249 0.08386 0.23605 1.00000
  Br6 Br 0.18750 0.91615 0.76405 1.00000
  Br7 Br 0.17749 0.32246 0.75003 1.00000
  Br8 Br 0.52150 0.34161 0.28451 1.00000
  Br9 Br 0.58386 0.31249 0.73605 1.00000
  Br10 Br 0.84161 0.02150 0.78451 1.00000
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