Navigation

HEAS Data Platform · Materials Science Database

Zn5CuH11

Alexandria ALEX

Alex-ID: agm006522296 · Space group: Cm (#8)

Basic Information

Formula
Zn5CuH11
Alex-ID
agm006522296
Elements
3
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
214.05
ų
Cell a
5.2003
Å
Cell b
5.2003
Å
Cell c
9.4627
Å
α angle
90.31
°
β angle
90.31
°
γ angle
123.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5CuH11
Zn
5.00 · 29.4%
Cu
1.00 · 5.9%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
0.0639
eV/atom
Corrected total energy
-45.1018
eV
Raw total energy
-45.1018
eV

Electronic Structure

Indirect band gap
2.1787
eV
Direct band gap
2.3078
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_101_spg8

Decomposition

CuH4 Zn8Cu5 ZnH2

Computed at

2024-01-30 09:42:08

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: agm006522296).

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 agm006522296
data_agm006522296
_cell_length_a     5.20029
_cell_length_b     5.20029
_cell_length_c     9.46265
_cell_angle_alpha  90.30510
_cell_angle_beta   90.30510
_cell_angle_gamma  123.22645
_cell_volume       214.04913
_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
  Zn1 Zn 0.01967 0.33834 0.31988 1.00000
  Zn2 Zn 0.05544 0.68722 0.76415 1.00000
  Zn3 Zn 0.68722 0.05544 0.76415 1.00000
  Zn4 Zn 0.33834 0.01967 0.31988 1.00000
  Zn5 Zn 0.16899 0.16899 0.04963 1.00000
  Cu1 Cu 0.68606 0.68606 0.91582 1.00000
  H1 H 0.74520 0.74520 0.73003 1.00000
  H2 H 0.36055 0.36055 0.90691 1.00000
  H3 H 0.08590 0.67004 0.38454 1.00000
  H4 H 0.97460 0.36048 0.68460 1.00000
  H5 H 0.36048 0.97460 0.68460 1.00000
  H6 H 0.67004 0.08590 0.38454 1.00000
  H7 H 0.25546 0.25546 0.40214 1.00000
  H8 H 0.00477 0.70830 0.95074 1.00000
  H9 H 0.03299 0.34582 0.14381 1.00000
  H10 H 0.34582 0.03299 0.14381 1.00000
  H11 H 0.70830 0.00477 0.95074 1.00000
Get direct link