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UCu5H8

Alexandria ALEX

Alex-ID: agm006589692 · Space group: I-4 (#82)

Basic Information

Formula
UCu5H8
Alex-ID
agm006589692
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
128.91
ų
Cell a
5.6878
Å
Cell b
5.6878
Å
Cell c
5.6878
Å
α angle
100.63
°
β angle
100.63
°
γ angle
129.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCu5H8
U
1.00 · 7.1%
Cu
5.00 · 35.7%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2107
eV/atom
Formation energy
0.0879
eV/atom
Corrected total energy
-56.7752
eV
Raw total energy
-56.7752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.2830
Total magnetisation
3.0047
μB

Additional Information

Prototype ID

AB5C8_113_spg82

Decomposition

U4H15 CuH4 Cu

Computed at

2024-10-14 14:01:47.625457

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: agm006589692).

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 agm006589692
data_agm006589692
_cell_length_a     5.68776
_cell_length_b     5.68776
_cell_length_c     5.68776
_cell_angle_alpha  100.63246
_cell_angle_beta   100.63246
_cell_angle_gamma  129.12273
_cell_volume       128.90849
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.15630 0.17513 0.37182 1.00000
  Cu2 Cu 0.82487 0.19668 0.98117 1.00000
  Cu3 Cu 0.80332 0.78449 0.62818 1.00000
  Cu4 Cu 0.75000 0.25000 0.50000 1.00000
  Cu5 Cu 0.21551 0.84370 0.01883 1.00000
  H1 H 0.40289 0.55107 0.60521 1.00000
  H2 H 0.44893 0.05414 0.85182 1.00000
  H3 H 0.83901 0.56360 0.76946 1.00000
  H4 H 0.43640 0.20586 0.27541 1.00000
  H5 H 0.93045 0.16099 0.72459 1.00000
  H6 H 0.20232 0.59711 0.14818 1.00000
  H7 H 0.94586 0.79768 0.39479 1.00000
  H8 H 0.79414 0.06955 0.23054 1.00000
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