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K2Ba(CoP)6

Alexandria ALEX

Alex-ID: agm020396299 · Space group: C2/m (#12)

Basic Information

Formula
K2Ba(CoP)6
Alex-ID
agm020396299
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.61
ų
Cell a
8.3339
Å
Cell b
8.3339
Å
Cell c
6.9553
Å
α angle
69.00
°
β angle
111.00
°
γ angle
142.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba(CoP)6
K
2.00 · 13.3%
Ba
1.00 · 6.7%
Co
6.00 · 40.0%
P
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.6683
eV/atom
Corrected total energy
-89.3541
eV
Raw total energy
-89.3541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
8.5219
Total magnetisation
1.0975
μB

Additional Information

Prototype ID

AB2C6D6_10_spg12

Decomposition

K(CoP)2 KBa(CoP)4

Computed at

2025-02-03 00:18:07

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: agm020396299).

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 agm020396299
data_agm020396299
_cell_length_a     8.33394
_cell_length_b     8.33394
_cell_length_c     6.95531
_cell_angle_alpha  68.99721
_cell_angle_beta   111.00279
_cell_angle_gamma  142.92570
_cell_volume       269.61360
_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 0.67236 0.32764 0.50023 1.00000
  K2 K 0.32764 0.67236 0.49977 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.25092 0.25092 0.00000 1.00000
  Co2 Co 0.58310 0.91609 0.99986 1.00000
  Co3 Co 0.91609 0.58310 0.00014 1.00000
  Co4 Co 0.08391 0.41690 0.99986 1.00000
  Co5 Co 0.41690 0.08391 0.00014 1.00000
  Co6 Co 0.74908 0.74908 0.00000 1.00000
  P1 P 0.88709 0.11291 0.81950 1.00000
  P2 P 0.21950 0.78050 0.81954 1.00000
  P3 P 0.55289 0.44711 0.81664 1.00000
  P4 P 0.44711 0.55289 0.18336 1.00000
  P5 P 0.78050 0.21950 0.18046 1.00000
  P6 P 0.11291 0.88709 0.18050 1.00000
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