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Zr(Cu2H3)2

Alexandria ALEX

Alex-ID: agm007337216 · Space group: P1 (#1)

Basic Information

Formula
Zr(Cu2H3)2
Alex-ID
agm007337216
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.50
ų
Cell a
4.2709
Å
Cell b
5.3644
Å
Cell c
5.8527
Å
α angle
104.80
°
β angle
113.91
°
γ angle
111.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Cu2H3)2
Zr
1.00 · 9.1%
Cu
4.00 · 36.4%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
0.0029
eV/atom
Corrected total energy
-44.5946
eV
Raw total energy
-44.5946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0646
eV
DOS at Fermi level
1.3386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_233_spg1

Decomposition

Zr4H15 CuH4 Cu

Computed at

2025-05-27 02:00:06

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: agm007337216).

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 agm007337216
data_agm007337216
_cell_length_a     4.27092
_cell_length_b     5.36440
_cell_length_c     5.85274
_cell_angle_alpha  104.79654
_cell_angle_beta   113.91460
_cell_angle_gamma  111.40234
_cell_volume       100.49975
_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 0.72847 0.84096 0.95778 1.00000
  Cu1 Cu 0.02342 0.78188 0.56991 1.00000
  Cu2 Cu 0.35456 0.76330 0.31868 1.00000
  Cu3 Cu 0.43563 0.30428 0.05173 1.00000
  Cu4 Cu 0.77185 0.31384 0.79424 1.00000
  H1 H 0.41357 0.39146 0.75988 1.00000
  H2 H 0.00482 0.65187 0.79744 1.00000
  H3 H 0.67812 0.71294 0.25417 1.00000
  H4 H 0.90967 0.06247 0.75147 1.00000
  H5 H 0.39073 0.06812 0.21036 1.00000
  H6 H 0.28930 0.60903 0.53444 1.00000
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