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Ba2Co3SiH12

Alexandria ALEX

Alex-ID: agm006569201 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Co3SiH12
Alex-ID
agm006569201
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.99
ų
Cell a
6.1626
Å
Cell b
6.1626
Å
Cell c
6.1626
Å
α angle
59.34
°
β angle
59.34
°
γ angle
59.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Co3SiH12
Ba
2.00 · 11.1%
Co
3.00 · 16.7%
Si
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.2029
eV/atom
Corrected total energy
-73.1689
eV
Raw total energy
-73.1689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2939
Total magnetisation
0.2148
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

Co3SiH Ba3(CoH6)2 SiH20 Co2Si

Computed at

2024-02-26 10:36:21

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: agm006569201).

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 agm006569201
data_agm006569201
_cell_length_a     6.16256
_cell_length_b     6.16256
_cell_length_c     6.16256
_cell_angle_alpha  59.33791
_cell_angle_beta   59.33791
_cell_angle_gamma  59.33792
_cell_volume       162.99442
_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 0.37949 0.37949 0.37949 1.00000
  Ba2 Ba 0.62051 0.62051 0.62051 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.68120 0.08346 0.68120 1.00000
  H2 H 0.07304 0.66868 0.07304 1.00000
  H3 H 0.66868 0.07304 0.07304 1.00000
  H4 H 0.08346 0.68120 0.68120 1.00000
  H5 H 0.07304 0.07304 0.66868 1.00000
  H6 H 0.68120 0.68120 0.08346 1.00000
  H7 H 0.31880 0.91654 0.31880 1.00000
  H8 H 0.92696 0.33132 0.92696 1.00000
  H9 H 0.33132 0.92696 0.92696 1.00000
  H10 H 0.91654 0.31880 0.31880 1.00000
  H11 H 0.92696 0.92696 0.33132 1.00000
  H12 H 0.31880 0.31880 0.91654 1.00000
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