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UCu3H8

Alexandria ALEX

Alex-ID: agm007567239 · Space group: C2/m (#12)

Basic Information

Formula
UCu3H8
Alex-ID
agm007567239
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.47
ų
Cell a
4.2593
Å
Cell b
4.2593
Å
Cell c
6.9681
Å
α angle
57.56
°
β angle
57.56
°
γ angle
62.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCu3H8
U
1.00 · 8.3%
Cu
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-49.2339
eV
Raw total energy
-49.2339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
5.3307
Total magnetisation
1.3700
μB

Additional Information

Prototype ID

AB3C8_174_spg2

Decomposition

U4H15 CuH4 Cu

Computed at

2024-02-08 20:27:14

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: agm007567239).

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 agm007567239
data_agm007567239
_cell_length_a     4.25933
_cell_length_b     4.25933
_cell_length_c     6.96808
_cell_angle_alpha  57.55694
_cell_angle_beta   57.55694
_cell_angle_gamma  62.84230
_cell_volume       87.47271
_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 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.55408 0.55408 0.64183 1.00000
  Cu3 Cu 0.44592 0.44592 0.35817 1.00000
  H1 H 0.40955 0.40955 0.14919 1.00000
  H2 H 0.17676 0.17676 0.61413 1.00000
  H3 H 0.59045 0.59045 0.85081 1.00000
  H4 H 0.82324 0.82324 0.38587 1.00000
  H5 H 0.08230 0.60916 0.82434 1.00000
  H6 H 0.91770 0.39084 0.17566 1.00000
  H7 H 0.60916 0.08230 0.82434 1.00000
  H8 H 0.39084 0.91770 0.17566 1.00000
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