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KAcCo

Alexandria ALEX

Alex-ID: agm017751492 · Space group: C2/m (#12)

Basic Information

Formula
KAcCo
Alex-ID
agm017751492
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.86
ų
Cell a
4.1669
Å
Cell b
4.1519
Å
Cell c
15.8399
Å
α angle
85.01
°
β angle
89.76
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAcCo
K
2.00 · 33.3%
Ac
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-24.6435
eV
Raw total energy
-24.6435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.8285
Total magnetisation
0.4847
μB

Additional Information

Prototype ID

ABC_462_spg12

Decomposition

AcCo K

Computed at

2025-04-15 19:13:49

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: agm017751492).

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 agm017751492
data_agm017751492
_cell_length_a     4.16689
_cell_length_b     4.15193
_cell_length_c     15.83995
_cell_angle_alpha  85.00954
_cell_angle_beta   89.75604
_cell_angle_gamma  59.86574
_cell_volume       235.85952
_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 0.20252 0.66585 0.34057 1.00000
  K2 K 0.67527 0.70918 0.07834 1.00000
  Ac1 Ac 0.91216 0.24071 0.58725 1.00000
  Ac2 Ac 0.96065 0.13590 0.83096 1.00000
  Co1 Co 0.60282 0.85503 0.70923 1.00000
  Co2 Co 0.26950 0.52167 0.70894 1.00000
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