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UZn3H8

Alexandria ALEX

Alex-ID: agm007275933 · Space group: P1 (#1)

Basic Information

Formula
UZn3H8
Alex-ID
agm007275933
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.66
ų
Cell a
3.4510
Å
Cell b
4.2187
Å
Cell c
9.0818
Å
α angle
96.44
°
β angle
90.19
°
γ angle
114.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn3H8
U
1.00 · 8.3%
Zn
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-40.8448
eV
Raw total energy
-40.8447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1179
eV
DOS at Fermi level
3.4079
Total magnetisation
2.0120
μB

Additional Information

Prototype ID

AB3C8_220_spg8

Decomposition

U4H15 ZnH2 Zn

Computed at

2024-02-08 01:47:42

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: agm007275933).

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 agm007275933
data_agm007275933
_cell_length_a     3.45103
_cell_length_b     4.21868
_cell_length_c     9.08176
_cell_angle_alpha  96.44182
_cell_angle_beta   90.18616
_cell_angle_gamma  114.19997
_cell_volume       119.66188
_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 0.27586 0.32870 0.09847 1.00000
  Zn1 Zn 0.76489 0.63114 0.58796 1.00000
  Zn2 Zn 0.93216 0.62607 0.85108 1.00000
  Zn3 Zn 0.66490 0.09697 0.35411 1.00000
  H1 H 0.19477 0.16088 0.32725 1.00000
  H2 H 0.13911 0.06056 0.87823 1.00000
  H3 H 0.85593 0.48605 0.26098 1.00000
  H4 H 0.38214 0.54188 0.88926 1.00000
  H5 H 0.52223 0.84363 0.48498 1.00000
  H6 H 0.72475 0.22817 0.95322 1.00000
  H7 H 0.96813 0.71379 0.07850 1.00000
  H8 H 0.58326 0.94263 0.15297 1.00000
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