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ZrCo(H2Ir)4

Alexandria ALEX

Alex-ID: agm006848754 · Space group: Cm (#8)

Basic Information

Formula
ZrCo(H2Ir)4
Alex-ID
agm006848754
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.28
ų
Cell a
5.6984
Å
Cell b
5.6984
Å
Cell c
5.4076
Å
α angle
62.29
°
β angle
62.29
°
γ angle
58.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCo(H2Ir)4
Zr
1.00 · 7.1%
Co
1.00 · 7.1%
H
8.00 · 57.1%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.0356
eV/atom
Corrected total energy
-77.5324
eV
Raw total energy
-77.5324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.2892
Total magnetisation
-0.0061
μB

Additional Information

Prototype ID

ABC4D8_484_spg1

Decomposition

Zr2HIr6 CoH Ir H2

Computed at

2024-03-26 08:03:59.656239

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: agm006848754).

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 agm006848754
data_agm006848754
_cell_length_a     5.69838
_cell_length_b     5.69838
_cell_length_c     5.40761
_cell_angle_alpha  62.28723
_cell_angle_beta   62.28723
_cell_angle_gamma  58.14704
_cell_volume       126.28396
_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 0.50119 0.50119 0.42224 1.00000
  Co1 Co 0.00328 0.00328 0.96642 1.00000
  H1 H 0.10040 0.77775 0.27342 1.00000
  H2 H 0.22014 0.22014 0.77578 1.00000
  H3 H 0.77775 0.10040 0.27342 1.00000
  H4 H 0.21595 0.21595 0.23256 1.00000
  H5 H 0.84004 0.28325 0.69475 1.00000
  H6 H 0.79405 0.79405 0.13434 1.00000
  H7 H 0.28325 0.84004 0.69475 1.00000
  H8 H 0.72044 0.72044 0.74089 1.00000
  Ir1 Ir 0.51293 0.51293 0.91341 1.00000
  Ir2 Ir 0.00928 0.50950 0.95038 1.00000
  Ir3 Ir 0.00432 0.00432 0.47414 1.00000
  Ir4 Ir 0.50950 0.00928 0.95038 1.00000
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