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Zr(CuH4)3

Alexandria ALEX

Alex-ID: agm007307945 · Space group: R3m (#160)

Basic Information

Formula
Zr(CuH4)3
Alex-ID
agm007307945
Elements
3
Sites
16
Space group
R3m (#160)
Crystal system
trigonal
Volume
166.73
ų
Cell a
5.6194
Å
Cell b
5.6194
Å
Cell c
5.6194
Å
α angle
77.68
°
β angle
77.68
°
γ angle
77.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(CuH4)3
Zr
1.00 · 6.3%
Cu
3.00 · 18.8%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2222
eV/atom
Formation energy
0.0796
eV/atom
Corrected total energy
-58.6314
eV
Raw total energy
-58.6314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1640
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB3C12_373_spg160

Decomposition

Zr4H15 CuH4 Cu

Computed at

2024-08-07 17:20:37.463913

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: agm007307945).

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 agm007307945
data_agm007307945
_cell_length_a     5.61943
_cell_length_b     5.61943
_cell_length_c     5.61943
_cell_angle_alpha  77.67834
_cell_angle_beta   77.67834
_cell_angle_gamma  77.67834
_cell_volume       166.72966
_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 0.89799 0.89799 0.89799 1.00000
  Cu1 Cu 0.44349 0.79367 0.79367 1.00000
  Cu2 Cu 0.79367 0.44349 0.79367 1.00000
  Cu3 Cu 0.79367 0.79367 0.44349 1.00000
  H1 H 0.95015 0.95015 0.22078 1.00000
  H2 H 0.65063 0.65063 0.00692 1.00000
  H3 H 0.57735 0.03220 0.14889 1.00000
  H4 H 0.14889 0.57735 0.03220 1.00000
  H5 H 0.57735 0.14889 0.03220 1.00000
  H6 H 0.03220 0.57735 0.14889 1.00000
  H7 H 0.03220 0.14889 0.57735 1.00000
  H8 H 0.00692 0.65063 0.65063 1.00000
  H9 H 0.95015 0.22078 0.95015 1.00000
  H10 H 0.22078 0.95015 0.95015 1.00000
  H11 H 0.65063 0.00692 0.65063 1.00000
  H12 H 0.14889 0.03220 0.57735 1.00000
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