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UCu2HgH8

Alexandria ALEX

Alex-ID: agm007410786 · Space group: C2/m (#12)

Basic Information

Formula
UCu2HgH8
Alex-ID
agm007410786
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.13
ų
Cell a
4.0189
Å
Cell b
5.6227
Å
Cell c
5.6098
Å
α angle
86.51
°
β angle
110.97
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCu2HgH8
U
1.00 · 8.3%
Cu
2.00 · 16.7%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2446
eV/atom
Formation energy
0.0810
eV/atom
Corrected total energy
-44.9151
eV
Raw total energy
-44.9151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.2824
Total magnetisation
2.4887
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

CuH4 U4H15 Cu HgH4

Computed at

2024-02-08 04:31:51

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: agm007410786).

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 agm007410786
data_agm007410786
_cell_length_a     4.01892
_cell_length_b     5.62270
_cell_length_c     5.60979
_cell_angle_alpha  86.51395
_cell_angle_beta   110.96957
_cell_angle_gamma  90.16356
_cell_volume       118.12630
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.78575 0.63869 0.57042 1.00000
  Cu2 Cu 0.21425 0.36131 0.42958 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.90582 0.44191 0.81216 1.00000
  H2 H 0.23378 0.78632 0.68557 1.00000
  H3 H 0.09418 0.55809 0.18784 1.00000
  H4 H 0.45616 0.78887 0.68818 1.00000
  H5 H 0.54384 0.21113 0.31182 1.00000
  H6 H 0.64906 0.77370 0.29518 1.00000
  H7 H 0.35094 0.22630 0.70482 1.00000
  H8 H 0.76622 0.21368 0.31443 1.00000
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