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Zr6CoSb2H3

Alexandria ALEX

Alex-ID: agm073031985 · Space group: P-62m (#189)

Basic Information

Formula
Zr6CoSb2H3
Alex-ID
agm073031985
Elements
4
Sites
12
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
197.52
ų
Cell a
7.8981
Å
Cell b
7.8981
Å
Cell c
3.6563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6CoSb2H3
Zr
6.00 · 50.0%
Co
1.00 · 8.3%
Sb
2.00 · 16.7%
H
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.5737
eV/atom
Corrected total energy
-83.2613
eV
Raw total energy
-83.2613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_732_spg189

Decomposition

Zr6CoSb2 Zr4Sb2H ZrH2 ZrCoSb

Computed at

2024-10-28 22:25:38

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: agm073031985).

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 agm073031985
data_agm073031985
_cell_length_a     7.89806
_cell_length_b     7.89806
_cell_length_c     3.65635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.52362
_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
  Zr1 Zr 0.00000 0.40952 0.50000 1.00000
  Zr2 Zr 0.40952 0.00000 0.50000 1.00000
  Zr3 Zr 0.59048 0.59048 0.50000 1.00000
  Zr4 Zr 0.00000 0.75871 0.00000 1.00000
  Zr5 Zr 0.75871 0.00000 0.00000 1.00000
  Zr6 Zr 0.24129 0.24129 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.33333 0.66667 0.00000 1.00000
  Sb2 Sb 0.66667 0.33333 0.00000 1.00000
  H1 H 0.00000 0.27667 0.00000 1.00000
  H2 H 0.27667 0.00000 0.00000 1.00000
  H3 H 0.72333 0.72333 0.00000 1.00000
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