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BaCoH4

Alexandria ALEX

Alex-ID: agm002280243 · Space group: Cmcm (#63)

Basic Information

Formula
BaCoH4
Alex-ID
agm002280243
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.48
ų
Cell a
5.3513
Å
Cell b
4.9470
Å
Cell c
5.7751
Å
α angle
90.00
°
β angle
117.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCoH4
H
8.00 · 66.7%
Co
2.00 · 16.7%
Ba
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.3669
eV/atom
Corrected total energy
-48.4136
eV
Raw total energy
-48.4136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
0.8089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_197_spg63

Decomposition

Ba3(CoH6)2 Co

Computed at

2018-11-04 10:21:04

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: agm002280243).

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 agm002280243
data_agm002280243
_cell_length_a     5.35131
_cell_length_b     4.94705
_cell_length_c     5.77511
_cell_angle_alpha  89.99958
_cell_angle_beta   117.60659
_cell_angle_gamma  89.99998
_cell_volume       135.47953
_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
  H1 H 0.40090 0.94892 0.80190 1.00000
  H2 H 0.59907 0.44890 0.19805 1.00000
  H3 H 0.40090 0.55081 0.80190 1.00000
  H4 H 0.59908 0.05084 0.19805 1.00000
  H5 H 0.29761 0.74987 0.16551 1.00000
  H6 H 0.70242 0.24987 0.83453 1.00000
  H7 H 0.13236 0.24987 0.83491 1.00000
  H8 H 0.86765 0.74987 0.16513 1.00000
  Co1 Co 0.45727 0.24989 0.91450 1.00000
  Co2 Co 0.54273 0.74985 0.08550 1.00000
  Ba1 Ba 0.14710 0.24988 0.29414 1.00000
  Ba2 Ba 0.85291 0.74988 0.70587 1.00000
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