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UCr(H4Au)2

Alexandria ALEX

Alex-ID: agm007167844 · Space group: P-1 (#2)

Basic Information

Formula
UCr(H4Au)2
Alex-ID
agm007167844
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.52
ų
Cell a
3.4863
Å
Cell b
6.2032
Å
Cell c
6.0687
Å
α angle
112.35
°
β angle
100.04
°
γ angle
102.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCr(H4Au)2
U
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1794
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-53.1357
eV
Raw total energy
-53.1357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
6.7513
Total magnetisation
4.8889
μB

Additional Information

Prototype ID

ABC2D8_449_spg2

Decomposition

U4H15 CrH Au H6Au

Computed at

2024-01-28 12:49:34.184503

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: agm007167844).

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 agm007167844
data_agm007167844
_cell_length_a     3.48635
_cell_length_b     6.20321
_cell_length_c     6.06873
_cell_angle_alpha  112.34730
_cell_angle_beta   100.04283
_cell_angle_gamma  102.63767
_cell_volume       113.52134
_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 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13068 0.27943 0.58025 1.00000
  H2 H 0.06374 0.00358 0.71704 1.00000
  H3 H 0.86932 0.72057 0.41975 1.00000
  H4 H 0.57333 0.79197 0.73855 1.00000
  H5 H 0.42667 0.20803 0.26145 1.00000
  H6 H 0.70073 0.16578 0.91380 1.00000
  H7 H 0.29927 0.83422 0.08620 1.00000
  H8 H 0.93626 0.99642 0.28296 1.00000
  Au1 Au 0.23369 0.55816 0.82234 1.00000
  Au2 Au 0.76631 0.44184 0.17766 1.00000
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