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UZn(CuH3)2

Alexandria ALEX

Alex-ID: agm007999577 · Space group: C2/c (#15)

Basic Information

Formula
UZn(CuH3)2
Alex-ID
agm007999577
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
176.51
ų
Cell a
6.7447
Å
Cell b
6.7447
Å
Cell c
4.6472
Å
α angle
88.74
°
β angle
88.74
°
γ angle
123.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn(CuH3)2
U
2.00 · 10.0%
Zn
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.0290
eV/atom
Corrected total energy
-81.2289
eV
Raw total energy
-81.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
12.2710
Total magnetisation
5.3741
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

U4H15 Zn8Cu5 Cu CuH4

Computed at

2024-08-07 22:19:16.226631

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: agm007999577).

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 agm007999577
data_agm007999577
_cell_length_a     6.74467
_cell_length_b     6.74467
_cell_length_c     4.64719
_cell_angle_alpha  88.74361
_cell_angle_beta   88.74361
_cell_angle_gamma  123.29680
_cell_volume       176.51037
_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 0.67532 0.32468 0.25000 1.00000
  U2 U 0.32468 0.67532 0.75000 1.00000
  Zn1 Zn 0.12857 0.87143 0.25000 1.00000
  Zn2 Zn 0.87143 0.12857 0.75000 1.00000
  Cu1 Cu 0.85413 0.75502 0.68202 1.00000
  Cu2 Cu 0.24498 0.14587 0.81798 1.00000
  Cu3 Cu 0.14587 0.24498 0.31798 1.00000
  Cu4 Cu 0.75502 0.85413 0.18202 1.00000
  H1 H 0.62079 0.05062 0.58245 1.00000
  H2 H 0.94938 0.37921 0.91755 1.00000
  H3 H 0.37921 0.94938 0.41755 1.00000
  H4 H 0.05062 0.62079 0.08245 1.00000
  H5 H 0.62278 0.65020 0.44988 1.00000
  H6 H 0.34980 0.37722 0.05012 1.00000
  H7 H 0.37722 0.34980 0.55012 1.00000
  H8 H 0.65020 0.62278 0.94988 1.00000
  H9 H 0.59318 0.95324 0.08558 1.00000
  H10 H 0.04676 0.40682 0.41442 1.00000
  H11 H 0.40682 0.04676 0.91442 1.00000
  H12 H 0.95324 0.59318 0.58558 1.00000
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