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UCd(CuH3)2

Alexandria ALEX

Alex-ID: agm007999629 · Space group: C2/c (#15)

Basic Information

Formula
UCd(CuH3)2
Alex-ID
agm007999629
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
199.51
ų
Cell a
7.0397
Å
Cell b
7.0397
Å
Cell c
4.1652
Å
α angle
89.03
°
β angle
89.03
°
γ angle
104.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCd(CuH3)2
U
2.00 · 10.0%
Cd
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2122
eV/atom
Formation energy
0.0370
eV/atom
Corrected total energy
-79.2003
eV
Raw total energy
-79.2003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
11.5512
Total magnetisation
4.7562
μB

Additional Information

Prototype ID

ABC2D6_571_spg15

Decomposition

U4H15 CdH4 Cu Cd

Computed at

2024-08-07 21:51:41.061518

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: agm007999629).

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 agm007999629
data_agm007999629
_cell_length_a     7.03972
_cell_length_b     7.03972
_cell_length_c     4.16515
_cell_angle_alpha  89.03377
_cell_angle_beta   89.03377
_cell_angle_gamma  104.78092
_cell_volume       199.50834
_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 0.65162 0.34838 0.25000 1.00000
  U2 U 0.34838 0.65162 0.75000 1.00000
  Cd1 Cd 0.10477 0.89523 0.25000 1.00000
  Cd2 Cd 0.89523 0.10477 0.75000 1.00000
  Cu1 Cu 0.32160 0.16942 0.76505 1.00000
  Cu2 Cu 0.83058 0.67840 0.73495 1.00000
  Cu3 Cu 0.67840 0.83058 0.23495 1.00000
  Cu4 Cu 0.16942 0.32160 0.26505 1.00000
  H1 H 0.93901 0.28424 0.21808 1.00000
  H2 H 0.71576 0.06099 0.28192 1.00000
  H3 H 0.06099 0.71576 0.78192 1.00000
  H4 H 0.28424 0.93901 0.71808 1.00000
  H5 H 0.36737 0.36713 0.00711 1.00000
  H6 H 0.63287 0.63263 0.49289 1.00000
  H7 H 0.63263 0.63287 0.99289 1.00000
  H8 H 0.36713 0.36737 0.50711 1.00000
  H9 H 0.19377 0.56934 0.25957 1.00000
  H10 H 0.43066 0.80623 0.24043 1.00000
  H11 H 0.80623 0.43066 0.74043 1.00000
  H12 H 0.56934 0.19377 0.75957 1.00000
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