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Sr2UHRh6

Alexandria ALEX

Alex-ID: agm007645452 · Space group: C2 (#5)

Basic Information

Formula
Sr2UHRh6
Alex-ID
agm007645452
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
182.36
ų
Cell a
5.1907
Å
Cell b
5.1907
Å
Cell c
7.8631
Å
α angle
78.15
°
β angle
78.15
°
γ angle
62.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UHRh6
Sr
2.00 · 20.0%
U
1.00 · 10.0%
H
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.3092
eV/atom
Corrected total energy
-65.1080
eV
Raw total energy
-65.1079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1657_spg1

Decomposition

Sr2H2Rh SrRh2 Sr2H4Rh URh3

Computed at

2024-03-06 06:16:41.491799

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: agm007645452).

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 agm007645452
data_agm007645452
_cell_length_a     5.19071
_cell_length_b     5.19071
_cell_length_c     7.86307
_cell_angle_alpha  78.14955
_cell_angle_beta   78.14955
_cell_angle_gamma  62.46396
_cell_volume       182.36057
_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
  Sr1 Sr 0.11103 0.29961 0.38438 1.00000
  Sr2 Sr 0.70039 0.88897 0.61562 1.00000
  U1 U 0.51795 0.48205 0.00000 1.00000
  H1 H 0.56328 0.43672 0.50000 1.00000
  Rh1 Rh 0.48315 0.65604 0.29487 1.00000
  Rh2 Rh 0.92592 0.64257 0.98562 1.00000
  Rh3 Rh 0.84070 0.02405 0.18887 1.00000
  Rh4 Rh 0.34396 0.51685 0.70513 1.00000
  Rh5 Rh 0.35743 0.07408 0.01438 1.00000
  Rh6 Rh 0.97595 0.15930 0.81113 1.00000
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