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U2Ga2H5

Alexandria ALEX

Alex-ID: agm007018944 · Space group: P-1 (#2)

Basic Information

Formula
U2Ga2H5
Alex-ID
agm007018944
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.63
ų
Cell a
4.2249
Å
Cell b
4.1677
Å
Cell c
6.3808
Å
α angle
117.87
°
β angle
81.06
°
γ angle
89.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ga2H5
U
2.00 · 22.2%
Ga
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
-0.1491
eV/atom
Corrected total energy
-46.1759
eV
Raw total energy
-46.1759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_972_spg2

Decomposition

UGa3 Ga UH3

Computed at

2024-10-21 21:18:34.834334

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: agm007018944).

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 agm007018944
data_agm007018944
_cell_length_a     4.22490
_cell_length_b     4.16773
_cell_length_c     6.38076
_cell_angle_alpha  117.87340
_cell_angle_beta   81.05913
_cell_angle_gamma  89.18791
_cell_volume       97.62575
_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 0.31682 0.74926 0.67813 1.00000
  U2 U 0.68318 0.25074 0.32187 1.00000
  Ga1 Ga 0.22241 0.61184 0.13945 1.00000
  Ga2 Ga 0.77759 0.38816 0.86055 1.00000
  H1 H 0.60832 0.78626 0.38379 1.00000
  H2 H 0.39168 0.21374 0.61621 1.00000
  H3 H 0.82959 0.72685 0.60709 1.00000
  H4 H 0.17041 0.27315 0.39291 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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