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CoNi2SbH6

Alexandria ALEX

Alex-ID: agm007704459 · Space group: P-1 (#2)

Basic Information

Formula
CoNi2SbH6
Alex-ID
agm007704459
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.92
ų
Cell a
5.9707
Å
Cell b
5.1392
Å
Cell c
5.4857
Å
α angle
81.37
°
β angle
83.34
°
γ angle
81.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi2SbH6
Co
2.00 · 10.0%
Ni
4.00 · 20.0%
Sb
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.0155
eV/atom
Corrected total energy
-84.8157
eV
Raw total energy
-84.8157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
5.6602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1249_spg15

Decomposition

NiH4 NiSb CoH SbH3

Computed at

2024-03-05 15:08:02.552526

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: agm007704459).

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 agm007704459
data_agm007704459
_cell_length_a     5.97070
_cell_length_b     5.13925
_cell_length_c     5.48572
_cell_angle_alpha  81.37095
_cell_angle_beta   83.33819
_cell_angle_gamma  81.71216
_cell_volume       163.91737
_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 0.54610 0.48096 0.74615 1.00000
  Co2 Co 0.45390 0.51904 0.25385 1.00000
  Ni1 Ni 0.17840 0.32923 0.98787 1.00000
  Ni2 Ni 0.67816 0.85027 0.43230 1.00000
  Ni3 Ni 0.82159 0.67077 0.01214 1.00000
  Ni4 Ni 0.32185 0.14973 0.56769 1.00000
  Sb1 Sb 0.89838 0.11348 0.74255 1.00000
  Sb2 Sb 0.10162 0.88653 0.25745 1.00000
  H1 H 0.44112 0.83497 0.64103 1.00000
  H2 H 0.05477 0.61291 0.85092 1.00000
  H3 H 0.55888 0.16503 0.35896 1.00000
  H4 H 0.94524 0.38709 0.14908 1.00000
  H5 H 0.41882 0.19627 0.83922 1.00000
  H6 H 0.74423 0.67357 0.71847 1.00000
  H7 H 0.58117 0.80373 0.16078 1.00000
  H8 H 0.25577 0.32643 0.28153 1.00000
  H9 H 0.33759 0.48047 0.54874 1.00000
  H10 H 0.64797 0.42051 0.02651 1.00000
  H11 H 0.66242 0.51952 0.45126 1.00000
  H12 H 0.35203 0.57950 0.97349 1.00000
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