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Ba2CoS

Alexandria ALEX

Alex-ID: agm002883262 · Space group: I-42d (#122)

Basic Information

Formula
Ba2CoS
Alex-ID
agm002883262
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
289.57
ų
Cell a
8.1304
Å
Cell b
8.1304
Å
Cell c
7.2278
Å
α angle
55.78
°
β angle
55.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CoS
S
2.00 · 25.0%
Co
2.00 · 25.0%
Ba
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7282
eV/atom
Formation energy
-0.4782
eV/atom
Corrected total energy
-34.0190
eV
Raw total energy
-32.6921
eV

Electronic Structure

Indirect band gap
0.0344
eV
Direct band gap
0.1111
eV
DOS at Fermi level
7.1919
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

Ba Co BaS

Computed at

2016-03-17 00:50:46

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: agm002883262).

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 agm002883262
data_agm002883262
_cell_length_a     8.13042
_cell_length_b     8.13042
_cell_length_c     7.22778
_cell_angle_alpha  55.77512
_cell_angle_beta   55.77512
_cell_angle_gamma  90.00000
_cell_volume       289.56883
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.61971 0.12500 0.25000 1.00000
  Ba2 Ba 0.13029 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.38029 0.75000 1.00000
  Ba4 Ba 0.87500 0.86971 0.75000 1.00000
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