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UZn3H10

Alexandria ALEX

Alex-ID: agm006403372 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
UZn3H10
Alex-ID
agm006403372
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.50
ų
Cell a
7.4099
Å
Cell b
7.4099
Å
Cell c
7.0955
Å
α angle
89.87
°
β angle
89.87
°
γ angle
49.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn3H10
U
2.00 · 7.1%
Zn
6.00 · 21.4%
H
20.00 · 71.4%

Energy & Stability

Energy above hull
0.2243
eV/atom
Formation energy
0.0838
eV/atom
Corrected total energy
-92.6951
eV
Raw total energy
-92.6951
eV

Electronic Structure

Indirect band gap
0.0059
eV
Direct band gap
0.0111
eV
DOS at Fermi level
11.6544
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

AB3C10_100_spg12

Decomposition

U4H15 ZnH2 H2

Computed at

2024-08-13 21:42:16.804382

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: agm006403372).

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 agm006403372
data_agm006403372
_cell_length_a     7.40987
_cell_length_b     7.40987
_cell_length_c     7.09552
_cell_angle_alpha  89.86704
_cell_angle_beta   89.86704
_cell_angle_gamma  49.78480
_cell_volume       297.49821
_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 0.21186 0.21186 0.12172 1.00000
  U2 U 0.78814 0.78814 0.87828 1.00000
  Zn1 Zn 0.80153 0.23682 0.80970 1.00000
  Zn2 Zn 0.23682 0.80153 0.80970 1.00000
  Zn3 Zn 0.82672 0.82672 0.36830 1.00000
  Zn4 Zn 0.19847 0.76318 0.19030 1.00000
  Zn5 Zn 0.17328 0.17328 0.63170 1.00000
  Zn6 Zn 0.76318 0.19847 0.19030 1.00000
  H1 H 0.88372 0.47029 0.99086 1.00000
  H2 H 0.47029 0.88372 0.99086 1.00000
  H3 H 0.91899 0.91899 0.06403 1.00000
  H4 H 0.35158 0.85809 0.64057 1.00000
  H5 H 0.23139 0.23139 0.43171 1.00000
  H6 H 0.74792 0.74792 0.18789 1.00000
  H7 H 0.90686 0.28196 0.27071 1.00000
  H8 H 0.85809 0.35158 0.64057 1.00000
  H9 H 0.28196 0.90686 0.27071 1.00000
  H10 H 0.25208 0.25208 0.81211 1.00000
  H11 H 0.71804 0.09314 0.72929 1.00000
  H12 H 0.11628 0.52971 0.00914 1.00000
  H13 H 0.64842 0.14191 0.35943 1.00000
  H14 H 0.63332 0.36668 0.00000 1.00000
  H15 H 0.36668 0.63332 0.00000 1.00000
  H16 H 0.08101 0.08101 0.93597 1.00000
  H17 H 0.76861 0.76861 0.56829 1.00000
  H18 H 0.52971 0.11628 0.00914 1.00000
  H19 H 0.09314 0.71804 0.72929 1.00000
  H20 H 0.14191 0.64842 0.35943 1.00000
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