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UNi2H8Se

Alexandria ALEX

Alex-ID: agm007490056 · Space group: P-1 (#2)

Basic Information

Formula
UNi2H8Se
Alex-ID
agm007490056
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
98.67
ų
Cell a
4.4108
Å
Cell b
5.2237
Å
Cell c
4.6782
Å
α angle
107.33
°
β angle
96.46
°
γ angle
102.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNi2H8Se
U
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2467
eV/atom
Formation energy
-0.0405
eV/atom
Corrected total energy
-52.7504
eV
Raw total energy
-52.7504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
7.9240
Total magnetisation
2.3413
μB

Additional Information

Prototype ID

ABC2D8_449_spg2

Decomposition

U2H2Se3 NiH4 U(NiH3)2

Computed at

2024-02-09 13:40:43

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: agm007490056).

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 agm007490056
data_agm007490056
_cell_length_a     4.41079
_cell_length_b     5.22371
_cell_length_c     4.67817
_cell_angle_alpha  107.32900
_cell_angle_beta   96.46035
_cell_angle_gamma  102.41030
_cell_volume       98.67374
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.28469 0.63148 0.51444 1.00000
  Ni2 Ni 0.71531 0.36852 0.48556 1.00000
  H1 H 0.16469 0.89995 0.49700 1.00000
  H2 H 0.66666 0.69907 0.56286 1.00000
  H3 H 0.83531 0.10005 0.50300 1.00000
  H4 H 0.96390 0.44326 0.26881 1.00000
  H5 H 0.03610 0.55674 0.73119 1.00000
  H6 H 0.53436 0.06427 0.11137 1.00000
  H7 H 0.46564 0.93573 0.88863 1.00000
  H8 H 0.33334 0.30093 0.43714 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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