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UCu4H7

Alexandria ALEX

Alex-ID: agm007336516 · Space group: P-1 (#2)

Basic Information

Formula
UCu4H7
Alex-ID
agm007336516
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
98.12
ų
Cell a
4.3067
Å
Cell b
4.2062
Å
Cell c
6.2563
Å
α angle
107.57
°
β angle
113.28
°
γ angle
90.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCu4H7
U
1.00 · 8.3%
Cu
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-50.3123
eV
Raw total energy
-50.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
6.5589
Total magnetisation
2.3177
μB

Additional Information

Prototype ID

AB4C7_266_spg2

Decomposition

U4H15 CuH4 Cu

Computed at

2024-08-14 06:53:50.250879

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: agm007336516).

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 agm007336516
data_agm007336516
_cell_length_a     4.30673
_cell_length_b     4.20622
_cell_length_c     6.25627
_cell_angle_alpha  107.56881
_cell_angle_beta   113.28455
_cell_angle_gamma  90.69209
_cell_volume       98.12262
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.33493 0.37863 0.75946 1.00000
  Cu2 Cu 0.66507 0.62137 0.24054 1.00000
  Cu3 Cu 0.32754 0.75088 0.51211 1.00000
  Cu4 Cu 0.67246 0.24912 0.48789 1.00000
  H1 H 0.39483 0.97968 0.81597 1.00000
  H2 H 0.60517 0.02032 0.18403 1.00000
  H3 H 0.76830 0.94690 0.61028 1.00000
  H4 H 0.23170 0.05310 0.38972 1.00000
  H5 H 0.22643 0.50364 0.01114 1.00000
  H6 H 0.00000 0.50000 0.50000 1.00000
  H7 H 0.77357 0.49636 0.98886 1.00000
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