Navigation

HEAS Data Platform · Materials Science Database

K2Ba2Cd15

Alexandria ALEX

Alex-ID: agm003301445 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Ba2Cd15
Alex-ID
agm003301445
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
519.20
ų
Cell a
8.0719
Å
Cell b
8.0719
Å
Cell c
8.0719
Å
α angle
84.54
°
β angle
84.54
°
γ angle
84.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba2Cd15
K
2.00 · 10.5%
Ba
2.00 · 10.5%
Cd
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-22.4013
eV
Raw total energy
-22.4013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
7.0605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Ba3Cd11 BaCd11 KCd2

Computed at

2022-01-18 00:05:14.062964

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: agm003301445).

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 agm003301445
data_agm003301445
_cell_length_a     8.07189
_cell_length_b     8.07189
_cell_length_c     8.07189
_cell_angle_alpha  84.54217
_cell_angle_beta   84.54217
_cell_angle_gamma  84.54217
_cell_volume       519.20084
_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 0.09744 0.09744 0.09744 1.00000
  K2 K 0.90256 0.90256 0.90256 1.00000
  Ba1 Ba 0.34456 0.34456 0.34456 1.00000
  Ba2 Ba 0.65544 0.65544 0.65544 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.68628 0.31372 1.00000
  Cd5 Cd 0.68628 0.31372 0.00000 1.00000
  Cd6 Cd 0.31372 0.00000 0.68628 1.00000
  Cd7 Cd 0.31372 0.68628 0.00000 1.00000
  Cd8 Cd 0.68628 0.00000 0.31372 1.00000
  Cd9 Cd 0.00000 0.31372 0.68628 1.00000
  Cd10 Cd 0.17144 0.64791 0.64791 1.00000
  Cd11 Cd 0.64791 0.64791 0.17144 1.00000
  Cd12 Cd 0.64791 0.17144 0.64791 1.00000
  Cd13 Cd 0.82856 0.35209 0.35209 1.00000
  Cd14 Cd 0.35209 0.35209 0.82856 1.00000
  Cd15 Cd 0.35209 0.82856 0.35209 1.00000
Get direct link