Navigation

HEAS Data Platform · Materials Science Database

BaAc5Co3

Alexandria ALEX

Alex-ID: agm072392403 · Space group: P6/mmm (#191)

Basic Information

Formula
BaAc5Co3
Alex-ID
agm072392403
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
312.71
ų
Cell a
6.5531
Å
Cell b
6.5531
Å
Cell c
8.4086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc5Co3
Ba
1.00 · 11.1%
Ac
5.00 · 55.6%
Co
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
0.1281
eV/atom
Corrected total energy
-42.6835
eV
Raw total energy
-42.6835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
10.3021
Total magnetisation
1.4349
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Ac3Co AcCo Ba

Computed at

2024-09-24 01:36:19.449965

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: agm072392403).

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 agm072392403
data_agm072392403
_cell_length_a     6.55309
_cell_length_b     6.55309
_cell_length_c     8.40863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       312.71470
_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 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.66667 0.33333 0.74994 1.00000
  Ac3 Ac 0.33333 0.66667 0.25006 1.00000
  Ac4 Ac 0.33333 0.66667 0.74994 1.00000
  Ac5 Ac 0.66667 0.33333 0.25006 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
Get direct link