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UZnCuH6

Alexandria ALEX

Alex-ID: agm097445906 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
UZnCuH6
Alex-ID
agm097445906
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
72.74
ų
Cell a
3.8623
Å
Cell b
4.5522
Å
Cell c
4.7087
Å
α angle
61.48
°
β angle
90.12
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZnCuH6
U
1.00 · 11.1%
Zn
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
-0.0146
eV/atom
Corrected total energy
-36.2962
eV
Raw total energy
-36.2962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
7.2107
Total magnetisation
1.8962
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

U4H15 Zn8Cu5 ZnH2 CuH4

Computed at

2025-05-27 01:54:30

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: agm097445906).

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 agm097445906
data_agm097445906
_cell_length_a     3.86227
_cell_length_b     4.55218
_cell_length_c     4.70872
_cell_angle_alpha  61.48011
_cell_angle_beta   90.12458
_cell_angle_gamma  90.05689
_cell_volume       72.74121
_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
  U1 U 0.77082 0.66183 0.66663 1.00000
  Zn1 Zn 0.18434 0.33973 0.32799 1.00000
  Cu1 Cu 0.41739 0.98602 0.02540 1.00000
  H1 H 0.26674 0.85126 0.40965 1.00000
  H2 H 0.27114 0.38992 0.76399 1.00000
  H3 H 0.27061 0.77139 0.83081 1.00000
  H4 H 0.75569 0.16845 0.15359 1.00000
  H5 H 0.77277 0.16830 0.65054 1.00000
  H6 H 0.75433 0.66310 0.17140 1.00000
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