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U2Cu2H5

Alexandria ALEX

Alex-ID: agm007326005 · Space group: Imma (#74)

Basic Information

Formula
U2Cu2H5
Alex-ID
agm007326005
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
178.63
ų
Cell a
8.9876
Å
Cell b
8.9876
Å
Cell c
8.9876
Å
α angle
153.05
°
β angle
147.02
°
γ angle
43.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Cu2H5
U
4.00 · 22.2%
Cu
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2886
eV/atom
Formation energy
0.0118
eV/atom
Corrected total energy
-93.9768
eV
Raw total energy
-93.9768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
15.1660
Total magnetisation
9.2045
μB

Additional Information

Prototype ID

A2B2C5_532_spg9

Decomposition

U Cu UH3

Computed at

2024-02-08 13:36:30

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: agm007326005).

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 agm007326005
data_agm007326005
_cell_length_a     8.98758
_cell_length_b     8.98758
_cell_length_c     8.98758
_cell_angle_alpha  153.05149
_cell_angle_beta   147.02233
_cell_angle_gamma  43.08870
_cell_volume       178.63294
_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 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.83367 0.25000 0.58367 1.00000
  U4 U 0.16633 0.75000 0.41633 1.00000
  Cu1 Cu 0.77077 0.86071 0.91006 1.00000
  Cu2 Cu 0.22923 0.13929 0.08994 1.00000
  Cu3 Cu 0.45065 0.36071 0.08994 1.00000
  Cu4 Cu 0.54935 0.63929 0.91006 1.00000
  H1 H 0.44101 0.54024 0.90077 1.00000
  H2 H 0.55899 0.45976 0.09923 1.00000
  H3 H 0.13948 0.04024 0.09923 1.00000
  H4 H 0.86052 0.95976 0.90077 1.00000
  H5 H 0.11952 0.61952 0.00000 1.00000
  H6 H 0.88048 0.88048 0.50000 1.00000
  H7 H 0.11952 0.11952 0.50000 1.00000
  H8 H 0.88048 0.38048 0.00000 1.00000
  H9 H 0.37576 0.25000 0.12576 1.00000
  H10 H 0.62424 0.75000 0.87424 1.00000
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