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UCu3H4

Alexandria ALEX

Alex-ID: agm007129541 · Space group: C2 (#5)

Basic Information

Formula
UCu3H4
Alex-ID
agm007129541
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
79.56
ų
Cell a
4.2043
Å
Cell b
5.7160
Å
Cell c
4.2930
Å
α angle
112.03
°
β angle
120.61
°
γ angle
90.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCu3H4
U
1.00 · 12.5%
Cu
3.00 · 37.5%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
0.0069
eV/atom
Corrected total energy
-36.6715
eV
Raw total energy
-36.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
7.5388
Total magnetisation
2.7162
μB

Additional Information

Prototype ID

AB3C4_301_spg107

Decomposition

U4H15 CuH4 Cu

Computed at

2025-05-27 16:50:28

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: agm007129541).

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 agm007129541
data_agm007129541
_cell_length_a     4.20430
_cell_length_b     5.71602
_cell_length_c     4.29301
_cell_angle_alpha  112.03110
_cell_angle_beta   120.61156
_cell_angle_gamma  90.77814
_cell_volume       79.55529
_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 0.98609 0.01399 0.47892 1.00000
  Cu1 Cu 0.48649 0.51500 0.45486 1.00000
  Cu2 Cu 0.22067 0.63458 0.89627 1.00000
  Cu3 Cu 0.75146 0.39365 0.04063 1.00000
  H1 H 0.14424 0.64088 0.47312 1.00000
  H2 H 0.29420 0.96362 0.11378 1.00000
  H3 H 0.82584 0.38645 0.68552 1.00000
  H4 H 0.67806 0.06478 0.85691 1.00000
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