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USb2H2Au7

Alexandria ALEX

Alex-ID: agm006559191 · Space group: P-1 (#2)

Basic Information

Formula
USb2H2Au7
Alex-ID
agm006559191
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
242.21
ų
Cell a
5.1450
Å
Cell b
5.3350
Å
Cell c
9.1788
Å
α angle
90.16
°
β angle
79.32
°
γ angle
78.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USb2H2Au7
U
1.00 · 8.3%
Sb
2.00 · 16.7%
H
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
0.0357
eV/atom
Corrected total energy
-48.5257
eV
Raw total energy
-48.5257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
7.7908
Total magnetisation
2.6757
μB

Additional Information

Prototype ID

AB2C2D7_187_spg12

Decomposition

SbAu USb2Au UH3 Au

Computed at

2024-02-27 05:22:41

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: agm006559191).

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 agm006559191
data_agm006559191
_cell_length_a     5.14499
_cell_length_b     5.33495
_cell_length_c     9.17877
_cell_angle_alpha  90.15529
_cell_angle_beta   79.31512
_cell_angle_gamma  78.29842
_cell_volume       242.21486
_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
  Sb1 Sb 0.83709 0.11919 0.36511 1.00000
  Sb2 Sb 0.16291 0.88081 0.63489 1.00000
  H1 H 0.64729 0.21495 0.88329 1.00000
  H2 H 0.35271 0.78505 0.11671 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.59774 0.68434 0.41196 1.00000
  Au3 Au 0.40226 0.31566 0.58804 1.00000
  Au4 Au 0.42757 0.07463 0.20430 1.00000
  Au5 Au 0.97915 0.50759 0.16288 1.00000
  Au6 Au 0.02085 0.49241 0.83712 1.00000
  Au7 Au 0.57243 0.92537 0.79570 1.00000
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