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ZrCuH5

Alexandria ALEX

Alex-ID: agm007357153 · Space group: C2/m (#12)

Basic Information

Formula
ZrCuH5
Alex-ID
agm007357153
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
52.95
ų
Cell a
3.7958
Å
Cell b
3.7958
Å
Cell c
4.8943
Å
α angle
78.34
°
β angle
78.34
°
γ angle
50.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCuH5
Zr
1.00 · 14.3%
Cu
1.00 · 14.3%
H
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.1718
eV/atom
Corrected total energy
-30.1092
eV
Raw total energy
-30.1092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1064
eV
DOS at Fermi level
0.7478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1690_spg44

Decomposition

Zr4H15 CuH4 Cu

Computed at

2024-02-09 10:49:46

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: agm007357153).

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 agm007357153
data_agm007357153
_cell_length_a     3.79581
_cell_length_b     3.79581
_cell_length_c     4.89426
_cell_angle_alpha  78.33988
_cell_angle_beta   78.33988
_cell_angle_gamma  50.38552
_cell_volume       52.95091
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  H1 H 0.67981 0.67981 0.65199 1.00000
  H2 H 0.36952 0.36952 0.75279 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.63048 0.63048 0.24721 1.00000
  H5 H 0.32019 0.32019 0.34801 1.00000
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