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U2NiH7

Alexandria ALEX

Alex-ID: agm006200859 · Space group: R-3m (#166)

Basic Information

Formula
U2NiH7
Alex-ID
agm006200859
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.82
ų
Cell a
4.8187
Å
Cell b
4.8184
Å
Cell c
6.7937
Å
α angle
110.56
°
β angle
69.34
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2NiH7
H
7.00 · 70.0%
U
2.00 · 20.0%
Ni
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2572
eV/atom
Formation energy
-0.0809
eV/atom
Corrected total energy
-51.8472
eV
Raw total energy
-51.8472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.1661
Total magnetisation
5.8583
μB

Additional Information

Prototype ID

AB2C7_796_spg12

Decomposition

U(NiH3)2 UNi5 UH3

Computed at

2023-11-24 23:25:17

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: agm006200859).

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 agm006200859
data_agm006200859
_cell_length_a     4.81871
_cell_length_b     4.81841
_cell_length_c     6.79373
_cell_angle_alpha  110.56258
_cell_angle_beta   69.34277
_cell_angle_gamma  119.99345
_cell_volume       124.82125
_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 0.09837 0.75201 0.14338 1.00000
  H2 H 0.84821 0.95963 0.85016 1.00000
  H3 H 0.36985 0.48137 0.85020 1.00000
  H4 H 0.09834 0.23026 0.14351 1.00000
  H5 H 0.47337 0.85531 0.49670 1.00000
  H6 H 0.57646 0.23021 0.14347 1.00000
  H7 H 0.84826 0.48138 0.85020 1.00000
  U1 U 0.35716 0.97250 0.84500 1.00000
  U2 U 0.58939 0.73900 0.14841 1.00000
  Ni1 Ni 0.97298 0.35571 0.99713 1.00000
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