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Ba2Ac6Co

Alexandria ALEX

Alex-ID: agm097785286 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2Ac6Co
Alex-ID
agm097785286
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
397.86
ų
Cell a
5.8579
Å
Cell b
5.8579
Å
Cell c
11.5945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ac6Co
Ba
2.00 · 22.2%
Ac
6.00 · 66.7%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
0.0509
eV/atom
Corrected total energy
-35.1617
eV
Raw total energy
-35.1617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6154
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Ac3Co Ba Ac

Computed at

2025-04-06 20:02:33

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: agm097785286).

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 agm097785286
data_agm097785286
_cell_length_a     5.85787
_cell_length_b     5.85787
_cell_length_c     11.59447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.86047
_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
  Ba1 Ba 0.00000 0.00000 0.74172 1.00000
  Ba2 Ba 0.00000 0.00000 0.25828 1.00000
  Ac1 Ac 0.50000 0.50000 0.74856 1.00000
  Ac2 Ac 0.50000 0.50000 0.25144 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.50000 0.50000 1.00000
  Ac5 Ac 0.50000 0.00000 0.00000 1.00000
  Ac6 Ac 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
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