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U2(CuH3)3

Alexandria ALEX

Alex-ID: agm006351685 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
U2(CuH3)3
Alex-ID
agm006351685
Elements
3
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
260.10
ų
Cell a
5.9659
Å
Cell b
5.9659
Å
Cell c
7.4487
Å
α angle
97.35
°
β angle
97.35
°
γ angle
93.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(CuH3)3
U
4.00 · 14.3%
Cu
6.00 · 21.4%
H
18.00 · 64.3%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.0602
eV/atom
Corrected total energy
-130.1140
eV
Raw total energy
-130.1140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
21.1587
Total magnetisation
10.0180
μB

Additional Information

Prototype ID

A2B3C9_1608_spg15

Decomposition

U4H15 CuH4 Cu

Computed at

2024-05-29 09:51:45.658847

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: agm006351685).

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 agm006351685
data_agm006351685
_cell_length_a     5.96585
_cell_length_b     5.96585
_cell_length_c     7.44867
_cell_angle_alpha  97.35487
_cell_angle_beta   97.35487
_cell_angle_gamma  93.07865
_cell_volume       260.10102
_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 0.72928 0.86627 0.84322 1.00000
  U2 U 0.27072 0.13373 0.15678 1.00000
  U3 U 0.13373 0.27072 0.65678 1.00000
  U4 U 0.86627 0.72928 0.34322 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.40090 0.65060 0.09172 1.00000
  Cu4 Cu 0.59910 0.34940 0.90828 1.00000
  Cu5 Cu 0.34940 0.59910 0.40828 1.00000
  Cu6 Cu 0.65060 0.40090 0.59172 1.00000
  H1 H 0.05709 0.07539 0.88487 1.00000
  H2 H 0.94291 0.92461 0.11513 1.00000
  H3 H 0.92461 0.94291 0.61513 1.00000
  H4 H 0.07539 0.05709 0.38487 1.00000
  H5 H 0.38346 0.27995 0.45781 1.00000
  H6 H 0.61654 0.72005 0.54219 1.00000
  H7 H 0.72005 0.61654 0.04219 1.00000
  H8 H 0.27995 0.38346 0.95781 1.00000
  H9 H 0.48792 0.51208 0.75000 1.00000
  H10 H 0.51208 0.48792 0.25000 1.00000
  H11 H 0.40408 0.00640 0.69796 1.00000
  H12 H 0.59592 0.99360 0.30204 1.00000
  H13 H 0.99360 0.59592 0.80204 1.00000
  H14 H 0.00640 0.40408 0.19796 1.00000
  H15 H 0.39709 0.85452 0.96853 1.00000
  H16 H 0.60291 0.14548 0.03147 1.00000
  H17 H 0.14548 0.60291 0.53147 1.00000
  H18 H 0.85452 0.39709 0.46853 1.00000
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