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UCdH2N

Alexandria ALEX

Alex-ID: agm007645729 · Space group: I4/mcm (#140)

Basic Information

Formula
UCdH2N
Alex-ID
agm007645729
Elements
4
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
116.88
ų
Cell a
5.8595
Å
Cell b
5.8595
Å
Cell c
5.8595
Å
α angle
129.47
°
β angle
129.47
°
γ angle
74.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCdH2N
U
2.00 · 20.0%
Cd
2.00 · 20.0%
H
4.00 · 40.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5320
eV/atom
Formation energy
-0.1472
eV/atom
Corrected total energy
-54.7596
eV
Raw total energy
-54.7596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8342
Total magnetisation
5.2904
μB

Additional Information

Prototype ID

ABCD2_4_spg108

Decomposition

H9N UHN U4H15 Cd

Computed at

2024-02-09 11:09:23

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: agm007645729).

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 agm007645729
data_agm007645729
_cell_length_a     5.85945
_cell_length_b     5.85945
_cell_length_c     5.85945
_cell_angle_alpha  129.46648
_cell_angle_beta   129.46648
_cell_angle_gamma  74.26114
_cell_volume       116.88216
_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 0.25000 0.75000 0.50000 1.00000
  U2 U 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  H1 H 0.87773 0.37773 0.25546 1.00000
  H2 H 0.62227 0.87773 0.50000 1.00000
  H3 H 0.12227 0.62227 0.74454 1.00000
  H4 H 0.37773 0.12227 0.50000 1.00000
  N1 N 0.75000 0.75000 0.00000 1.00000
  N2 N 0.25000 0.25000 0.00000 1.00000
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