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UZn5H6

Alexandria ALEX

Alex-ID: agm006587124 · Space group: P2/m (#10)

Basic Information

Formula
UZn5H6
Alex-ID
agm006587124
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
130.26
ų
Cell a
4.3549
Å
Cell b
4.6739
Å
Cell c
6.7699
Å
α angle
70.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn5H6
U
1.00 · 8.3%
Zn
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2817
eV/atom
Formation energy
0.1373
eV/atom
Corrected total energy
-35.4704
eV
Raw total energy
-35.4704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
6.9363
Total magnetisation
2.3420
μB

Additional Information

Prototype ID

AB5C6_523_spg10

Decomposition

U4H15 ZnH2 Zn

Computed at

2024-10-15 10:43:15.202453

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: agm006587124).

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 agm006587124
data_agm006587124
_cell_length_a     4.35485
_cell_length_b     4.67393
_cell_length_c     6.76990
_cell_angle_alpha  70.95745
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.25557
_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 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.08113 0.28732 1.00000
  Zn2 Zn 0.00000 0.78510 0.43026 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.00000 0.21490 0.56974 1.00000
  Zn5 Zn 0.50000 0.91887 0.71268 1.00000
  H1 H 0.78545 0.04736 0.11985 1.00000
  H2 H 0.21455 0.04736 0.11985 1.00000
  H3 H 0.50000 0.51056 0.85034 1.00000
  H4 H 0.50000 0.48944 0.14966 1.00000
  H5 H 0.78545 0.95264 0.88015 1.00000
  H6 H 0.21455 0.95264 0.88015 1.00000
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