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KAsBr3

Alexandria ALEX

Alex-ID: agm005751208 · Space group: P-1 (#2)

Basic Information

Formula
KAsBr3
Alex-ID
agm005751208
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
419.43
ų
Cell a
6.2946
Å
Cell b
12.2982
Å
Cell c
12.3274
Å
α angle
42.39
°
β angle
59.88
°
γ angle
90.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAsBr3
K
2.00 · 20.0%
As
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.8939
eV/atom
Corrected total energy
-30.4797
eV
Raw total energy
-30.4797
eV

Electronic Structure

Indirect band gap
2.1418
eV
Direct band gap
2.1567
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7328_spg12

Decomposition

AsBr3 As KBr

Computed at

2023-07-04 11:28:27.102233

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: agm005751208).

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 agm005751208
data_agm005751208
_cell_length_a     6.29463
_cell_length_b     12.29822
_cell_length_c     12.32744
_cell_angle_alpha  42.38933
_cell_angle_beta   59.87702
_cell_angle_gamma  90.71934
_cell_volume       419.42889
_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 0.04671 0.51351 0.98634 1.00000
  K2 K 0.05651 0.01247 0.47717 1.00000
  As1 As 0.15956 0.32988 0.55944 1.00000
  As2 As 0.94364 0.19606 0.90410 1.00000
  Br1 Br 0.46522 0.51372 0.06955 1.00000
  Br2 Br 0.27870 0.55295 0.62479 1.00000
  Br3 Br 0.64759 0.39426 0.42760 1.00000
  Br4 Br 0.45561 0.13167 0.03593 1.00000
  Br5 Br 0.63799 0.01227 0.39397 1.00000
  Br6 Br 0.82451 0.97300 0.83872 1.00000
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