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U(CdH4)2

Alexandria ALEX

Alex-ID: agm006543005 · Space group: Immm (#71)

Basic Information

Formula
U(CdH4)2
Alex-ID
agm006543005
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
97.92
ų
Cell a
3.3686
Å
Cell b
5.4028
Å
Cell c
6.2529
Å
α angle
115.63
°
β angle
105.67
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(CdH4)2
H
8.00 · 72.7%
U
1.00 · 9.1%
Cd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
0.0516
eV/atom
Corrected total energy
-38.4851
eV
Raw total energy
-38.4851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.3295
Total magnetisation
1.5051
μB

Additional Information

Prototype ID

AB2C8_3312_spg2

Decomposition

U4H15 CdH4 Cd

Computed at

2023-12-28 04:26:10

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: agm006543005).

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 agm006543005
data_agm006543005
_cell_length_a     3.36858
_cell_length_b     5.40277
_cell_length_c     6.25285
_cell_angle_alpha  115.62838
_cell_angle_beta   105.67497
_cell_angle_gamma  89.89163
_cell_volume       97.91796
_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
  H1 H 0.66189 0.92157 0.32291 1.00000
  H2 H 0.33898 0.59866 0.67709 1.00000
  H3 H 0.12217 0.12217 0.24433 1.00000
  H4 H 0.99930 0.26864 0.00000 1.00000
  H5 H 0.87783 0.87783 0.75567 1.00000
  H6 H 0.66102 0.40134 0.32291 1.00000
  H7 H 0.33811 0.07842 0.67709 1.00000
  H8 H 0.00070 0.73136 1.00000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.17046 0.67046 0.34092 1.00000
  Cd2 Cd 0.82954 0.32954 0.65908 1.00000
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