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K3CrBr6

Alexandria ALEX

Alex-ID: agm014432154 · Space group: P-3m1 (#164)

Basic Information

Formula
K3CrBr6
Alex-ID
agm014432154
Elements
3
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
393.02
ų
Cell a
7.5055
Å
Cell b
7.5055
Å
Cell c
8.0562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CrBr6
K
3.00 · 30.0%
Cr
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.3403
eV/atom
Corrected total energy
-36.3701
eV
Raw total energy
-36.3701
eV

Electronic Structure

Indirect band gap
1.5821
eV
Direct band gap
1.5827
eV
DOS at Fermi level
-0.0001
Total magnetisation
2.9994
μB

Additional Information

Prototype ID

AB3C6_1155_spg12

Decomposition

K3Cr2Br9 KBr

Computed at

2025-03-11 08:35:50

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: agm014432154).

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 agm014432154
data_agm014432154
_cell_length_a     7.50549
_cell_length_b     7.50549
_cell_length_c     8.05620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       393.02332
_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 0.33333 0.66667 0.12128 1.00000
  K2 K 0.66667 0.33333 0.87872 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.68207 0.84103 0.81587 1.00000
  Br2 Br 0.15897 0.31793 0.81587 1.00000
  Br3 Br 0.15897 0.84103 0.81587 1.00000
  Br4 Br 0.84103 0.68207 0.18413 1.00000
  Br5 Br 0.84103 0.15897 0.18413 1.00000
  Br6 Br 0.31793 0.15897 0.18413 1.00000
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