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ZrZn2CuH8

Alexandria ALEX

Alex-ID: agm007745813 · Space group: P-1 (#2)

Basic Information

Formula
ZrZn2CuH8
Alex-ID
agm007745813
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.59
ų
Cell a
4.5352
Å
Cell b
5.7027
Å
Cell c
4.9335
Å
α angle
92.68
°
β angle
103.03
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn2CuH8
Zr
1.00 · 8.3%
Zn
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
-0.0141
eV/atom
Corrected total energy
-41.3522
eV
Raw total energy
-41.3522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_394_spg2

Decomposition

Zn8Cu5 Zr4H15 ZnH2 CuH4

Computed at

2024-08-08 00:13:36.470329

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: agm007745813).

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 agm007745813
data_agm007745813
_cell_length_a     4.53522
_cell_length_b     5.70269
_cell_length_c     4.93352
_cell_angle_alpha  92.68254
_cell_angle_beta   103.02744
_cell_angle_gamma  120.10394
_cell_volume       105.59174
_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 0.00000 0.50000 1.00000
  Zn1 Zn 0.23863 0.43154 0.62881 1.00000
  Zn2 Zn 0.76137 0.56846 0.37119 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94636 0.13092 0.33187 1.00000
  H2 H 0.57109 0.36352 0.68401 1.00000
  H3 H 0.05364 0.86908 0.66813 1.00000
  H4 H 0.95715 0.24523 0.84551 1.00000
  H5 H 0.04285 0.75477 0.15449 1.00000
  H6 H 0.53030 0.77835 0.82501 1.00000
  H7 H 0.46970 0.22165 0.17499 1.00000
  H8 H 0.42891 0.63648 0.31599 1.00000
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