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CoSbH6

Alexandria ALEX

Alex-ID: agm076189899 · Space group: P1 (#1)

Basic Information

Formula
CoSbH6
Alex-ID
agm076189899
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.88
ų
Cell a
5.3751
Å
Cell b
4.0472
Å
Cell c
4.3598
Å
α angle
76.38
°
β angle
68.70
°
γ angle
85.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSbH6
Co
1.00 · 12.5%
Sb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
0.0983
eV/atom
Corrected total energy
-29.8986
eV
Raw total energy
-29.8986
eV

Electronic Structure

Indirect band gap
0.2246
eV
Direct band gap
0.8565
eV
DOS at Fermi level
0.6162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_150_spg146

Decomposition

SbH3 H2 CoH

Computed at

2025-06-26 15:54:06

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: agm076189899).

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 agm076189899
data_agm076189899
_cell_length_a     5.37510
_cell_length_b     4.04716
_cell_length_c     4.35984
_cell_angle_alpha  76.37599
_cell_angle_beta   68.69730
_cell_angle_gamma  85.23370
_cell_volume       85.87648
_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 0.39896 0.44977 0.64467 1.00000
  Sb1 Sb 0.26287 0.04851 0.35010 1.00000
  H1 H 0.14625 0.56919 0.91910 1.00000
  H2 H 0.68098 0.61879 0.55010 1.00000
  H3 H 0.59028 0.31717 0.33897 1.00000
  H4 H 0.57382 0.68097 0.73595 1.00000
  H5 H 0.50787 0.13727 0.89574 1.00000
  H6 H 0.08898 0.42832 0.81537 1.00000
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