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ZrZn(CoH4)2

Alexandria ALEX

Alex-ID: agm007169974 · Space group: P-1 (#2)

Basic Information

Formula
ZrZn(CoH4)2
Alex-ID
agm007169974
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
90.79
ų
Cell a
4.1024
Å
Cell b
4.9465
Å
Cell c
5.2403
Å
α angle
87.53
°
β angle
111.09
°
γ angle
112.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn(CoH4)2
Zr
1.00 · 8.3%
Zn
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1908
eV/atom
Formation energy
-0.0339
eV/atom
Corrected total energy
-50.3985
eV
Raw total energy
-50.3985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0804
eV
DOS at Fermi level
5.7973
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D8_1061_spg2

Decomposition

ZnH2 ZrCoH6 Zn3(CoH)2 CoH

Computed at

2024-03-16 02:14:41.952582

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: agm007169974).

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 agm007169974
data_agm007169974
_cell_length_a     4.10235
_cell_length_b     4.94649
_cell_length_c     5.24029
_cell_angle_alpha  87.53293
_cell_angle_beta   111.08597
_cell_angle_gamma  112.93315
_cell_volume       90.78929
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.68837 0.31189 0.06525 1.00000
  Co2 Co 0.31163 0.68811 0.93475 1.00000
  H1 H 0.86897 0.29116 0.39073 1.00000
  H2 H 0.12144 0.59787 0.17105 1.00000
  H3 H 0.13103 0.70884 0.60927 1.00000
  H4 H 0.66631 0.63268 0.17322 1.00000
  H5 H 0.33369 0.36732 0.82678 1.00000
  H6 H 0.47699 0.97590 0.16838 1.00000
  H7 H 0.52301 0.02410 0.83162 1.00000
  H8 H 0.87856 0.40213 0.82895 1.00000
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