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U(CuH2)6

Alexandria ALEX

Alex-ID: agm006558236 · Space group: R-3 (#148)

Basic Information

Formula
U(CuH2)6
Alex-ID
agm006558236
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
148.89
ų
Cell a
5.7306
Å
Cell b
5.7306
Å
Cell c
5.7306
Å
α angle
108.69
°
β angle
108.69
°
γ angle
108.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(CuH2)6
U
1.00 · 5.3%
Cu
6.00 · 31.6%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1963
eV/atom
Formation energy
0.0995
eV/atom
Corrected total energy
-73.2344
eV
Raw total energy
-73.2344
eV

Electronic Structure

Indirect band gap
0.1032
eV
Direct band gap
0.2082
eV
DOS at Fermi level
2.3922
Total magnetisation
-0.1035
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

U4H15 CuH4 Cu

Computed at

2024-08-07 18:00:06.911614

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: agm006558236).

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 agm006558236
data_agm006558236
_cell_length_a     5.73061
_cell_length_b     5.73061
_cell_length_c     5.73061
_cell_angle_alpha  108.69455
_cell_angle_beta   108.69455
_cell_angle_gamma  108.69455
_cell_volume       148.89082
_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 0.99974 0.99974 0.99974 1.00000
  Cu1 Cu 0.63365 0.84658 0.40105 1.00000
  Cu2 Cu 0.59866 0.36615 0.15329 1.00000
  Cu3 Cu 0.15329 0.59866 0.36615 1.00000
  Cu4 Cu 0.36615 0.15329 0.59866 1.00000
  Cu5 Cu 0.40105 0.63365 0.84658 1.00000
  Cu6 Cu 0.84658 0.40105 0.63365 1.00000
  H1 H 0.81706 0.68661 0.54310 1.00000
  H2 H 0.54310 0.81706 0.68661 1.00000
  H3 H 0.68661 0.54310 0.81706 1.00000
  H4 H 0.18222 0.31238 0.45588 1.00000
  H5 H 0.45588 0.18222 0.31238 1.00000
  H6 H 0.31238 0.45588 0.18222 1.00000
  H7 H 0.10542 0.85539 0.31215 1.00000
  H8 H 0.14431 0.68747 0.89450 1.00000
  H9 H 0.68747 0.89450 0.14431 1.00000
  H10 H 0.89450 0.14431 0.68747 1.00000
  H11 H 0.85539 0.31215 0.10542 1.00000
  H12 H 0.31215 0.10542 0.85539 1.00000
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