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ZrCu2H8Au3

Alexandria ALEX

Alex-ID: agm006636741 · Space group: P1 (#1)

Basic Information

Formula
ZrCu2H8Au3
Alex-ID
agm006636741
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.10
ų
Cell a
5.8098
Å
Cell b
5.2646
Å
Cell c
6.4512
Å
α angle
119.90
°
β angle
110.98
°
γ angle
86.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu2H8Au3
Zr
1.00 · 7.1%
Cu
2.00 · 14.3%
H
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.0354
eV/atom
Corrected total energy
-53.1142
eV
Raw total energy
-53.1142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_1101_spg1

Decomposition

Cu2Au5 CuAu6 Zr4H15 CuH4

Computed at

2025-05-27 22:20:22

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: agm006636741).

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 agm006636741
data_agm006636741
_cell_length_a     5.80976
_cell_length_b     5.26462
_cell_length_c     6.45119
_cell_angle_alpha  119.90307
_cell_angle_beta   110.97755
_cell_angle_gamma  86.35060
_cell_volume       158.09638
_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 0.76177 0.99737 0.57174 1.00000
  Cu1 Cu 0.19730 0.89623 0.43230 1.00000
  Cu2 Cu 0.79443 0.50623 0.08488 1.00000
  H1 H 0.59419 0.18359 0.86547 1.00000
  H2 H 0.59364 0.77687 0.15522 1.00000
  H3 H 0.09308 0.96010 0.83858 1.00000
  H4 H 0.03195 0.16741 0.53350 1.00000
  H5 H 0.41848 0.15913 0.49815 1.00000
  H6 H 0.41995 0.69630 0.34468 1.00000
  H7 H 0.96087 0.66973 0.39784 1.00000
  H8 H 0.99092 0.37929 0.91897 1.00000
  Au1 Au 0.00868 0.66066 0.84226 1.00000
  Au2 Au 0.50386 0.44897 0.46154 1.00000
  Au3 Au 0.61622 0.99081 0.02559 1.00000
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