Navigation

HEAS Data Platform · Materials Science Database

KLa2Br8

Alexandria ALEX

Alex-ID: agm003534840 · Space group: Cmmm (#65)

Basic Information

Formula
KLa2Br8
Alex-ID
agm003534840
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
393.51
ų
Cell a
5.7553
Å
Cell b
8.7002
Å
Cell c
8.7002
Å
α angle
115.41
°
β angle
90.09
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2Br8
K
1.00 · 9.1%
La
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-1.7518
eV/atom
Corrected total energy
-43.6094
eV
Raw total energy
-43.6094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_543_spg12

Decomposition

KLa2Br7 Br

Computed at

2022-03-15 10:40:13.871786

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: agm003534840).

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 agm003534840
data_agm003534840
_cell_length_a     5.75527
_cell_length_b     8.70024
_cell_length_c     8.70024
_cell_angle_alpha  115.40659
_cell_angle_beta   90.08786
_cell_angle_gamma  90.08786
_cell_volume       393.50571
_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 0.50000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.30139 0.69861 1.00000
  La2 La 0.00000 0.69861 0.30139 1.00000
  Br1 Br 0.99826 0.94057 0.67545 1.00000
  Br2 Br 0.99826 0.67545 0.94057 1.00000
  Br3 Br 0.25324 0.50105 0.50105 1.00000
  Br4 Br 0.50000 0.74533 0.25467 1.00000
  Br5 Br 0.50000 0.25467 0.74533 1.00000
  Br6 Br 0.74676 0.49895 0.49895 1.00000
  Br7 Br 0.00174 0.32455 0.05943 1.00000
  Br8 Br 0.00174 0.05943 0.32455 1.00000
Get direct link