Navigation

HEAS Data Platform · Materials Science Database

ZrCu2H8Ru

Alexandria ALEX

Alex-ID: agm007157632 · Space group: R-3 (#148)

Basic Information

Formula
ZrCu2H8Ru
Alex-ID
agm007157632
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
89.00
ų
Cell a
6.1478
Å
Cell b
6.1478
Å
Cell c
6.1478
Å
α angle
40.66
°
β angle
40.66
°
γ angle
40.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu2H8Ru
Zr
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.0165
eV/atom
Corrected total energy
-52.2597
eV
Raw total energy
-52.2597
eV

Electronic Structure

Indirect band gap
0.0959
eV
Direct band gap
0.5209
eV
DOS at Fermi level
1.0988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

CuH4 ZrH3Ru Cu

Computed at

2024-01-28 12:48:13.503423

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: agm007157632).

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 agm007157632
data_agm007157632
_cell_length_a     6.14776
_cell_length_b     6.14776
_cell_length_c     6.14776
_cell_angle_alpha  40.66225
_cell_angle_beta   40.66225
_cell_angle_gamma  40.66225
_cell_volume       89.00305
_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 0.50000 0.50000 1.00000
  Cu1 Cu 0.26214 0.26214 0.26214 1.00000
  Cu2 Cu 0.73786 0.73786 0.73786 1.00000
  H1 H 0.16829 0.16829 0.16829 1.00000
  H2 H 0.66322 0.29740 0.85712 1.00000
  H3 H 0.83171 0.83171 0.83171 1.00000
  H4 H 0.85712 0.66322 0.29740 1.00000
  H5 H 0.14288 0.33678 0.70260 1.00000
  H6 H 0.29740 0.85712 0.66322 1.00000
  H7 H 0.70260 0.14288 0.33678 1.00000
  H8 H 0.33678 0.70260 0.14288 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link