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KBa3(CoAs)8

Alexandria ALEX

Alex-ID: agm021008495 · Space group: P-1 (#2)

Basic Information

Formula
KBa3(CoAs)8
Alex-ID
agm021008495
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
398.81
ų
Cell a
6.9803
Å
Cell b
7.9038
Å
Cell c
8.8349
Å
α angle
63.27
°
β angle
67.63
°
γ angle
73.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa3(CoAs)8
K
1.00 · 5.0%
Ba
3.00 · 15.0%
Co
8.00 · 40.0%
As
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.5580
eV/atom
Corrected total energy
-112.2175
eV
Raw total energy
-112.2175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
14.3176
Total magnetisation
3.6289
μB

Additional Information

Prototype ID

AB3C8D8_1_spg2

Decomposition

KBa(CoAs)4 Ba(CoAs)2

Computed at

2024-09-04 15:53:08.943105

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: agm021008495).

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 agm021008495
data_agm021008495
_cell_length_a     6.98027
_cell_length_b     7.90376
_cell_length_c     8.83495
_cell_angle_alpha  63.26987
_cell_angle_beta   67.63353
_cell_angle_gamma  73.50015
_cell_volume       398.81159
_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 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.99990 0.24554 0.50879 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.00010 0.75446 0.49121 1.00000
  Co1 Co 0.50056 0.93744 0.37471 1.00000
  Co2 Co 0.49953 0.43740 0.37538 1.00000
  Co3 Co 0.50043 0.18767 0.87511 1.00000
  Co4 Co 0.49994 0.68734 0.87478 1.00000
  Co5 Co 0.49944 0.06256 0.62529 1.00000
  Co6 Co 0.50047 0.56260 0.62462 1.00000
  Co7 Co 0.50006 0.31266 0.12522 1.00000
  Co8 Co 0.49957 0.81233 0.12489 1.00000
  As1 As 0.30762 0.83606 0.67280 1.00000
  As2 As 0.30747 0.33704 0.67362 1.00000
  As3 As 0.30746 0.08702 0.17335 1.00000
  As4 As 0.30731 0.58603 0.17322 1.00000
  As5 As 0.69238 0.16394 0.32720 1.00000
  As6 As 0.69253 0.66296 0.32638 1.00000
  As7 As 0.69269 0.41397 0.82678 1.00000
  As8 As 0.69254 0.91298 0.82665 1.00000
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