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ZrCu7H6

Alexandria ALEX

Alex-ID: agm006559809 · Space group: P1 (#1)

Basic Information

Formula
ZrCu7H6
Alex-ID
agm006559809
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.27
ų
Cell a
4.9941
Å
Cell b
4.9876
Å
Cell c
6.5194
Å
α angle
76.05
°
β angle
56.51
°
γ angle
76.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu7H6
Zr
1.00 · 7.1%
Cu
7.00 · 50.0%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-56.5931
eV
Raw total energy
-56.5931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C7_178_spg1

Decomposition

Zr4H15 CuH4 Cu

Computed at

2025-05-27 19:29:57

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: agm006559809).

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 agm006559809
data_agm006559809
_cell_length_a     4.99411
_cell_length_b     4.98762
_cell_length_c     6.51936
_cell_angle_alpha  76.04901
_cell_angle_beta   56.50988
_cell_angle_gamma  76.08374
_cell_volume       130.27070
_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 0.06517 0.06534 0.95455 1.00000
  Cu1 Cu 0.88243 0.61466 0.68913 1.00000
  Cu2 Cu 0.39121 0.26983 0.43383 1.00000
  Cu3 Cu 0.34925 0.85284 0.27402 1.00000
  Cu4 Cu 0.45624 0.32088 0.01557 1.00000
  Cu5 Cu 0.80962 0.15442 0.59847 1.00000
  Cu6 Cu 0.38566 0.59810 0.67727 1.00000
  Cu7 Cu 0.88833 0.53154 0.20927 1.00000
  H1 H 0.19085 0.72035 0.15818 1.00000
  H2 H 0.55262 0.86384 0.69643 1.00000
  H3 H 0.10495 0.88876 0.63201 1.00000
  H4 H 0.84027 0.18807 0.30823 1.00000
  H5 H 0.69297 0.85384 0.25704 1.00000
  H6 H 0.75489 0.44201 0.00258 1.00000
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