Navigation

HEAS Data Platform · Materials Science Database

BaCo5

Alexandria ALEX

Alex-ID: agm005447594 · Space group: Amm2 (#38)

Basic Information

Formula
BaCo5
Alex-ID
agm005447594
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
103.78
ų
Cell a
8.1835
Å
Cell b
8.1835
Å
Cell c
3.6161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCo5
Ba
1.00 · 16.7%
Co
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4429
eV/atom
Formation energy
0.4429
eV/atom
Corrected total energy
-34.8844
eV
Raw total energy
-34.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
8.1724
Total magnetisation
7.9876
μB

Additional Information

Prototype ID

AB5_421_spg38

Decomposition

Co Ba

Computed at

2023-03-20 14:40:52.210228

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: agm005447594).

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 agm005447594
data_agm005447594
_cell_length_a     8.18346
_cell_length_b     8.18346
_cell_length_c     3.61613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.62606
_cell_volume       103.77516
_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 0.00466 0.99534 0.00000 1.00000
  Co1 Co 0.28940 0.71060 0.00000 1.00000
  Co2 Co 0.68856 0.31144 0.00000 1.00000
  Co3 Co 0.37940 0.62060 0.50000 1.00000
  Co4 Co 0.78771 0.21229 0.50000 1.00000
  Co5 Co 0.18360 0.81640 0.50000 1.00000
Get direct link