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UCu(HCl4)2

Alexandria ALEX

Alex-ID: agm007549574 · Space group: P-1 (#2)

Basic Information

Formula
UCu(HCl4)2
Alex-ID
agm007549574
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
353.95
ų
Cell a
6.7979
Å
Cell b
7.1688
Å
Cell c
7.2821
Å
α angle
87.32
°
β angle
86.84
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCu(HCl4)2
U
1.00 · 8.3%
Cu
1.00 · 8.3%
H
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.4679
eV/atom
Corrected total energy
-49.5734
eV
Raw total energy
-49.5734
eV

Electronic Structure

Indirect band gap
0.5251
eV
Direct band gap
0.5255
eV
DOS at Fermi level
-0.6254
Total magnetisation
0.9644
μB

Additional Information

Prototype ID

ABC2D8_199_spg2

Decomposition

UCl5 Cu3Cl4 Cu HCl

Computed at

2024-04-07 03:23:13

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: agm007549574).

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 agm007549574
data_agm007549574
_cell_length_a     6.79793
_cell_length_b     7.16882
_cell_length_c     7.28208
_cell_angle_alpha  87.32373
_cell_angle_beta   86.84087
_cell_angle_gamma  90.10163
_cell_volume       353.94967
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  H1 H 0.25580 0.66634 0.32567 1.00000
  H2 H 0.74420 0.33366 0.67433 1.00000
  Cl1 Cl 0.80571 0.28016 0.13810 1.00000
  Cl2 Cl 0.78603 0.01464 0.72649 1.00000
  Cl3 Cl 0.23961 0.22456 0.83138 1.00000
  Cl4 Cl 0.19429 0.71984 0.86190 1.00000
  Cl5 Cl 0.21397 0.98536 0.27351 1.00000
  Cl6 Cl 0.76039 0.77544 0.16862 1.00000
  Cl7 Cl 0.74138 0.51504 0.67523 1.00000
  Cl8 Cl 0.25862 0.48496 0.32477 1.00000
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