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Ba2Ta(CoH4)3

Alexandria ALEX

Alex-ID: agm006573579 · Space group: R3 (#146)

Basic Information

Formula
Ba2Ta(CoH4)3
Alex-ID
agm006573579
Elements
4
Sites
18
Space group
R3 (#146)
Crystal system
trigonal
Volume
169.40
ų
Cell a
5.8392
Å
Cell b
5.8392
Å
Cell c
5.8392
Å
α angle
69.77
°
β angle
69.77
°
γ angle
69.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ta(CoH4)3
Ba
2.00 · 11.1%
Ta
1.00 · 5.6%
Co
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.2767
eV/atom
Corrected total energy
-80.9262
eV
Raw total energy
-80.9262
eV

Electronic Structure

Indirect band gap
0.0095
eV
Direct band gap
0.0708
eV
DOS at Fermi level
4.4156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

Ba(CoH4)2 Ba3(CoH6)2 TaCo3H BaTaH6

Computed at

2024-02-26 10:34:48

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: agm006573579).

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 agm006573579
data_agm006573579
_cell_length_a     5.83923
_cell_length_b     5.83923
_cell_length_c     5.83923
_cell_angle_alpha  69.76729
_cell_angle_beta   69.76729
_cell_angle_gamma  69.76729
_cell_volume       169.39927
_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 0.90275 0.90275 0.90275 1.00000
  Ba2 Ba 0.64568 0.64568 0.64568 1.00000
  Ta1 Ta 0.20481 0.20481 0.20481 1.00000
  Co1 Co 0.72698 0.27996 0.27517 1.00000
  Co2 Co 0.27517 0.72698 0.27996 1.00000
  Co3 Co 0.27996 0.27517 0.72698 1.00000
  H1 H 0.57222 0.57075 0.19115 1.00000
  H2 H 0.20635 0.14882 0.56207 1.00000
  H3 H 0.56207 0.20635 0.14882 1.00000
  H4 H 0.19115 0.57222 0.57075 1.00000
  H5 H 0.14882 0.56207 0.20635 1.00000
  H6 H 0.57075 0.19115 0.57222 1.00000
  H7 H 0.99258 0.95722 0.31736 1.00000
  H8 H 0.31847 0.41889 0.88684 1.00000
  H9 H 0.88684 0.31847 0.41889 1.00000
  H10 H 0.31736 0.99258 0.95722 1.00000
  H11 H 0.41889 0.88684 0.31847 1.00000
  H12 H 0.95722 0.31736 0.99258 1.00000
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