Navigation

HEAS Data Platform · Materials Science Database

K3B20

Alexandria ALEX

Alex-ID: agm007759349 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
K3B20
Alex-ID
agm007759349
Elements
2
Sites
23
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
231.91
ų
Cell a
9.8422
Å
Cell b
9.8422
Å
Cell c
4.2517
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3B20
K
3.00 · 13.0%
B
20.00 · 87.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0284
eV/atom
Corrected total energy
-137.5077
eV
Raw total energy
-137.5077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B20_0_spg65

Decomposition

K3B20

Computed at

2024-08-07 15:06:02.221505

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: agm007759349).

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 agm007759349
data_agm007759349
_cell_length_a     9.84221
_cell_length_b     9.84221
_cell_length_c     4.25172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.73107
_cell_volume       231.90953
_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 0.35504 0.64496 0.00000 1.00000
  K2 K 0.64496 0.35504 0.00000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  B1 B 0.74386 0.25614 0.50000 1.00000
  B2 B 0.25614 0.74386 0.50000 1.00000
  B3 B 0.97731 0.57152 0.50000 1.00000
  B4 B 0.17443 0.82557 0.78983 1.00000
  B5 B 0.82557 0.17443 0.78983 1.00000
  B6 B 0.82557 0.17443 0.21017 1.00000
  B7 B 0.17443 0.82557 0.21017 1.00000
  B8 B 0.50000 0.50000 0.79746 1.00000
  B9 B 0.50000 0.50000 0.20254 1.00000
  B10 B 0.39396 0.29970 0.50000 1.00000
  B11 B 0.60604 0.70030 0.50000 1.00000
  B12 B 0.29970 0.39396 0.50000 1.00000
  B13 B 0.70030 0.60604 0.50000 1.00000
  B14 B 0.26460 0.03304 0.50000 1.00000
  B15 B 0.73540 0.96696 0.50000 1.00000
  B16 B 0.03304 0.26460 0.50000 1.00000
  B17 B 0.96696 0.73540 0.50000 1.00000
  B18 B 0.42848 0.02269 0.50000 1.00000
  B19 B 0.57152 0.97731 0.50000 1.00000
  B20 B 0.02269 0.42848 0.50000 1.00000
Get direct link