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BaInCo2

Alexandria ALEX

Alex-ID: agm002263014 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaInCo2
Alex-ID
agm002263014
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
198.33
ų
Cell a
4.4719
Å
Cell b
4.4719
Å
Cell c
11.4519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInCo2
Co
4.00 · 50.0%
Ba
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3142
eV/atom
Formation energy
0.1121
eV/atom
Corrected total energy
-36.9833
eV
Raw total energy
-36.9833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2155
Total magnetisation
4.9867
μB

Additional Information

Prototype ID

ABC2_76_spg194

Decomposition

BaIn Co

Computed at

2018-09-17 18:45:58

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: agm002263014).

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 agm002263014
data_agm002263014
_cell_length_a     4.47186
_cell_length_b     4.47186
_cell_length_c     11.45190
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       198.32802
_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
  Co1 Co 0.66667 0.33333 0.01433 1.00000
  Co2 Co 0.33333 0.66667 0.51433 1.00000
  Co3 Co 0.66667 0.33333 0.48567 1.00000
  Co4 Co 0.33333 0.66667 0.98567 1.00000
  Ba1 Ba 0.33333 0.66667 0.25000 1.00000
  Ba2 Ba 0.66667 0.33333 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
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