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CoSbH6

Alexandria ALEX

Alex-ID: agm071185508 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CoSbH6
Alex-ID
agm071185508
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
399.16
ų
Cell a
7.3629
Å
Cell b
7.3629
Å
Cell c
7.3629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSbH6
Co
4.00 · 12.5%
Sb
4.00 · 12.5%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.2454
eV/atom
Formation energy
0.1952
eV/atom
Corrected total energy
-116.4926
eV
Raw total energy
-116.4926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0621
eV
DOS at Fermi level
11.4262
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

SbH3 H2 CoH

Computed at

2024-08-06 21:18:33.514539

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: agm071185508).

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 agm071185508
data_agm071185508
_cell_length_a     7.36292
_cell_length_b     7.36292
_cell_length_c     7.36292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.16256
_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 0.12500 0.12500 0.12500 1.00000
  Co2 Co 0.37500 0.87500 0.62500 1.00000
  Co3 Co 0.87500 0.62500 0.37500 1.00000
  Co4 Co 0.62500 0.37500 0.87500 1.00000
  Sb1 Sb 0.62500 0.62500 0.62500 1.00000
  Sb2 Sb 0.87500 0.37500 0.12500 1.00000
  Sb3 Sb 0.37500 0.12500 0.87500 1.00000
  Sb4 Sb 0.12500 0.87500 0.37500 1.00000
  H1 H 0.88584 0.67738 0.17407 1.00000
  H2 H 0.61416 0.32262 0.67407 1.00000
  H3 H 0.11416 0.17738 0.32593 1.00000
  H4 H 0.38584 0.82262 0.82593 1.00000
  H5 H 0.17407 0.88584 0.67738 1.00000
  H6 H 0.67407 0.61416 0.32262 1.00000
  H7 H 0.32593 0.11416 0.17738 1.00000
  H8 H 0.82593 0.38584 0.82262 1.00000
  H9 H 0.67738 0.17407 0.88584 1.00000
  H10 H 0.32262 0.67407 0.61416 1.00000
  H11 H 0.17738 0.32593 0.11416 1.00000
  H12 H 0.82262 0.82593 0.38584 1.00000
  H13 H 0.92738 0.63584 0.57593 1.00000
  H14 H 0.57262 0.36416 0.07593 1.00000
  H15 H 0.42738 0.86416 0.42407 1.00000
  H16 H 0.07262 0.13584 0.92407 1.00000
  H17 H 0.13584 0.92407 0.07262 1.00000
  H18 H 0.86416 0.42407 0.42738 1.00000
  H19 H 0.36416 0.07593 0.57262 1.00000
  H20 H 0.63584 0.57593 0.92738 1.00000
  H21 H 0.42407 0.42738 0.86416 1.00000
  H22 H 0.92407 0.07262 0.13584 1.00000
  H23 H 0.57593 0.92738 0.63584 1.00000
  H24 H 0.07593 0.57262 0.36416 1.00000
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