Navigation

HEAS Data Platform · Materials Science Database

KB

Alexandria ALEX

Alex-ID: agm004467809 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
KB
Alex-ID
agm004467809
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
451.15
ų
Cell a
6.3520
Å
Cell b
8.4349
Å
Cell c
8.4204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KB
K
8.00 · 50.0%
B
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2642
eV/atom
Formation energy
0.2479
eV/atom
Corrected total energy
-58.2711
eV
Raw total energy
-58.2711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
4.0998
Total magnetisation
0.9009
μB

Additional Information

Prototype ID

AB_2387_spg19

Decomposition

K3B20 K

Computed at

2022-05-29 12:55:04.853799

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: agm004467809).

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 agm004467809
data_agm004467809
_cell_length_a     6.35196
_cell_length_b     8.43487
_cell_length_c     8.42039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       451.14729
_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 0.86598 0.96269 0.21053 1.00000
  K2 K 0.36598 0.53731 0.78947 1.00000
  K3 K 0.13402 0.46269 0.28947 1.00000
  K4 K 0.63402 0.03731 0.71053 1.00000
  K5 K 0.13395 0.96096 0.79150 1.00000
  K6 K 0.63395 0.53904 0.20850 1.00000
  K7 K 0.86605 0.46096 0.70850 1.00000
  K8 K 0.36605 0.03904 0.29150 1.00000
  B1 B 0.28076 0.24932 0.99841 1.00000
  B2 B 0.78076 0.25068 0.00159 1.00000
  B3 B 0.71924 0.74932 0.50159 1.00000
  B4 B 0.21924 0.75068 0.49841 1.00000
  B5 B 0.46931 0.74751 0.49937 1.00000
  B6 B 0.96931 0.75249 0.50063 1.00000
  B7 B 0.53069 0.24751 0.00063 1.00000
  B8 B 0.03069 0.25249 0.99937 1.00000
Get direct link