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BaCoH6Os

Alexandria ALEX

Alex-ID: agm007019846 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
BaCoH6Os
Alex-ID
agm007019846
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
165.22
ų
Cell a
6.1495
Å
Cell b
6.1495
Å
Cell c
6.1495
Å
α angle
118.86
°
β angle
120.48
°
γ angle
90.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCoH6Os
Ba
2.00 · 11.1%
Co
2.00 · 11.1%
H
12.00 · 66.7%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1791
eV/atom
Formation energy
-0.2254
eV/atom
Corrected total energy
-83.4874
eV
Raw total energy
-83.4874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
5.0209
Total magnetisation
0.9180
μB

Additional Information

Prototype ID

ABCD6_121_spg74

Decomposition

Ba2H6Os BaH8Os Os Co

Computed at

2024-03-05 13:57:59.133924

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: agm007019846).

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 agm007019846
data_agm007019846
_cell_length_a     6.14948
_cell_length_b     6.14948
_cell_length_c     6.14948
_cell_angle_alpha  118.85562
_cell_angle_beta   120.47599
_cell_angle_gamma  90.58550
_cell_volume       165.21802
_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 0.11812 0.36812 0.75000 1.00000
  Ba2 Ba 0.88188 0.63188 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  H1 H 0.59387 0.34387 0.25000 1.00000
  H2 H 0.18408 0.93408 0.25000 1.00000
  H3 H 0.59561 0.32203 0.66538 1.00000
  H4 H 0.15665 0.93023 0.83462 1.00000
  H5 H 0.15665 0.32203 0.22641 1.00000
  H6 H 0.59561 0.93023 0.27359 1.00000
  H7 H 0.40613 0.65613 0.75000 1.00000
  H8 H 0.81592 0.06592 0.75000 1.00000
  H9 H 0.40439 0.67797 0.33462 1.00000
  H10 H 0.84335 0.06977 0.16538 1.00000
  H11 H 0.84335 0.67797 0.77359 1.00000
  H12 H 0.40439 0.06977 0.72641 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
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