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UAg(H3Ru)2

Alexandria ALEX

Alex-ID: agm007694754 · Space group: P1 (#1)

Basic Information

Formula
UAg(H3Ru)2
Alex-ID
agm007694754
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.34
ų
Cell a
4.9969
Å
Cell b
5.2838
Å
Cell c
5.1729
Å
α angle
67.63
°
β angle
60.94
°
γ angle
60.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAg(H3Ru)2
U
1.00 · 10.0%
Ag
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.0240
eV/atom
Corrected total energy
-52.3696
eV
Raw total energy
-52.3695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0549
eV
DOS at Fermi level
4.8118
Total magnetisation
0.9963
μB

Additional Information

Prototype ID

ABC2D6_464_spg12

Decomposition

UH6Ru Ru Ag

Computed at

2024-03-05 19:11:44.865951

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: agm007694754).

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 agm007694754
data_agm007694754
_cell_length_a     4.99691
_cell_length_b     5.28378
_cell_length_c     5.17289
_cell_angle_alpha  67.62857
_cell_angle_beta   60.94025
_cell_angle_gamma  60.79133
_cell_volume       102.34257
_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 0.58314 0.27617 0.68763 1.00000
  Ag1 Ag 0.01347 0.98245 0.08198 1.00000
  H1 H 0.67726 0.69196 0.29095 1.00000
  H2 H 0.23594 0.14957 0.16164 1.00000
  H3 H 0.96976 0.43251 0.91246 1.00000
  H4 H 0.50577 0.83483 0.77981 1.00000
  H5 H 0.10896 0.81080 0.61571 1.00000
  H6 H 0.32190 0.37358 0.35638 1.00000
  Ru1 Ru 0.37535 0.99944 0.44252 1.00000
  Ru2 Ru 0.88780 0.55531 0.60161 1.00000
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