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U2(NbH3)3

Alexandria ALEX

Alex-ID: agm006199732 · Space group: C2/m (#12)

Basic Information

Formula
U2(NbH3)3
Alex-ID
agm006199732
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.85
ų
Cell a
6.3744
Å
Cell b
4.1951
Å
Cell c
5.4857
Å
α angle
89.95
°
β angle
67.74
°
γ angle
109.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(NbH3)3
U
2.00 · 14.3%
Nb
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2754
eV/atom
Formation energy
-0.0682
eV/atom
Corrected total energy
-82.8985
eV
Raw total energy
-82.8985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.9407
Total magnetisation
1.5288
μB

Additional Information

Prototype ID

A2B3C9_552_spg8

Decomposition

NbH UH3

Computed at

2024-02-02 05:28:04

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: agm006199732).

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 agm006199732
data_agm006199732
_cell_length_a     6.37441
_cell_length_b     4.19505
_cell_length_c     5.48574
_cell_angle_alpha  89.95180
_cell_angle_beta   67.74401
_cell_angle_gamma  109.23904
_cell_volume       126.85136
_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 0.47571 0.73802 0.65464 1.00000
  U2 U 0.52429 0.26198 0.34536 1.00000
  Nb1 Nb 0.17602 0.58744 0.23101 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.82398 0.41256 0.76899 1.00000
  H1 H 0.84251 0.67060 0.38723 1.00000
  H2 H 0.84305 0.16887 0.38308 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.15694 0.83113 0.61692 1.00000
  H5 H 0.81015 0.90569 0.77486 1.00000
  H6 H 0.18985 0.09431 0.22514 1.00000
  H7 H 0.15749 0.32940 0.61277 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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