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U(NbH3)2

Alexandria ALEX

Alex-ID: agm005820004 · Space group: P-1 (#2)

Basic Information

Formula
U(NbH3)2
Alex-ID
agm005820004
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
78.61
ų
Cell a
3.1876
Å
Cell b
5.9129
Å
Cell c
6.0493
Å
α angle
126.16
°
β angle
113.21
°
γ angle
59.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(NbH3)2
U
1.00 · 11.1%
Nb
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.2149
eV/atom
Corrected total energy
-52.8002
eV
Raw total energy
-52.8002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
5.0448
Total magnetisation
2.1378
μB

Additional Information

Prototype ID

AB2C6_2560_spg2

Decomposition

NbH NbH2 UH3

Computed at

2023-07-07 09:37:23.459019

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: agm005820004).

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 agm005820004
data_agm005820004
_cell_length_a     3.18760
_cell_length_b     5.91286
_cell_length_c     6.04925
_cell_angle_alpha  126.16054
_cell_angle_beta   113.20828
_cell_angle_gamma  59.54514
_cell_volume       78.60891
_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 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.47312 0.32165 0.63446 1.00000
  Nb2 Nb 0.52688 0.67835 0.36554 1.00000
  H1 H 0.79656 0.88213 0.32604 1.00000
  H2 H 0.71607 0.30473 0.99769 1.00000
  H3 H 0.18505 0.68199 0.59235 1.00000
  H4 H 0.20344 0.11787 0.67396 1.00000
  H5 H 0.28393 0.69527 0.00231 1.00000
  H6 H 0.81495 0.31801 0.40765 1.00000
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