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UGa(H4Pd)2

Alexandria ALEX

Alex-ID: agm007451445 · Space group: C2 (#5)

Basic Information

Formula
UGa(H4Pd)2
Alex-ID
agm007451445
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
104.45
ų
Cell a
4.1711
Å
Cell b
6.0166
Å
Cell c
4.8639
Å
α angle
112.64
°
β angle
90.13
°
γ angle
110.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGa(H4Pd)2
U
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
-0.0828
eV/atom
Corrected total energy
-51.6152
eV
Raw total energy
-51.6152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
8.1799
Total magnetisation
2.1196
μB

Additional Information

Prototype ID

ABC2D8_2725_spg1

Decomposition

U4H15 GaPd2 H2

Computed at

2025-06-11 22:09:38

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: agm007451445).

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 agm007451445
data_agm007451445
_cell_length_a     4.17106
_cell_length_b     6.01655
_cell_length_c     4.86387
_cell_angle_alpha  112.64038
_cell_angle_beta   90.12698
_cell_angle_gamma  110.17941
_cell_volume       104.44755
_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 0.50394 0.00078 0.50112 1.00000
  Ga1 Ga 0.05765 0.99862 0.99945 1.00000
  H1 H 0.05735 0.10174 0.68813 1.00000
  H2 H 0.40359 0.58488 0.12671 1.00000
  H3 H 0.95580 0.89952 0.31340 1.00000
  H4 H 0.82066 0.41736 0.87514 1.00000
  H5 H 0.80307 0.19305 0.20390 1.00000
  H6 H 0.03432 0.64473 0.52148 1.00000
  H7 H 0.38807 0.35418 0.47792 1.00000
  H8 H 0.61085 0.80579 0.79350 1.00000
  Pd1 Pd 0.64171 0.41965 0.21085 1.00000
  Pd2 Pd 0.22299 0.57971 0.78840 1.00000
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