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U2Ga2H5

Alexandria ALEX

Alex-ID: agm007138581 · Space group: Imma (#74)

Basic Information

Formula
U2Ga2H5
Alex-ID
agm007138581
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
218.63
ų
Cell a
8.7473
Å
Cell b
8.7473
Å
Cell c
8.7473
Å
α angle
153.06
°
β angle
133.54
°
γ angle
54.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ga2H5
U
4.00 · 22.2%
Ga
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3588
eV/atom
Formation energy
0.0471
eV/atom
Corrected total energy
-88.8194
eV
Raw total energy
-88.8194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
16.4478
Total magnetisation
11.5389
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

UGa3 Ga UH3

Computed at

2024-01-27 18:01:52.240184

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: agm007138581).

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 agm007138581
data_agm007138581
_cell_length_a     8.74730
_cell_length_b     8.74730
_cell_length_c     8.74730
_cell_angle_alpha  153.06401
_cell_angle_beta   133.53617
_cell_angle_gamma  54.52656
_cell_volume       218.63017
_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 0.20912 0.64269 0.56643 1.00000
  U2 U 0.79088 0.35731 0.43357 1.00000
  U3 U 0.57626 0.14269 0.43357 1.00000
  U4 U 0.42374 0.85731 0.56643 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.10136 0.25000 0.85136 1.00000
  Ga4 Ga 0.89864 0.75000 0.14864 1.00000
  H1 H 0.70116 0.70116 0.50000 1.00000
  H2 H 0.29884 0.79884 0.00000 1.00000
  H3 H 0.70116 0.20116 0.00000 1.00000
  H4 H 0.29884 0.29884 0.50000 1.00000
  H5 H 0.03108 0.11998 0.91110 1.00000
  H6 H 0.96892 0.88002 0.08890 1.00000
  H7 H 0.70889 0.61998 0.08890 1.00000
  H8 H 0.29111 0.38002 0.91110 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
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