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UAl2H7Rh2

Alexandria ALEX

Alex-ID: agm006939701 · Space group: C2 (#5)

Basic Information

Formula
UAl2H7Rh2
Alex-ID
agm006939701
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
118.61
ų
Cell a
4.1437
Å
Cell b
4.1437
Å
Cell c
8.1169
Å
α angle
76.63
°
β angle
76.63
°
γ angle
62.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAl2H7Rh2
U
1.00 · 8.3%
Al
2.00 · 16.7%
H
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2943
eV/atom
Formation energy
-0.2013
eV/atom
Corrected total energy
-58.5762
eV
Raw total energy
-58.5762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
5.5805
Total magnetisation
3.1072
μB

Additional Information

Prototype ID

AB2C2D7_207_spg5

Decomposition

U4H15 H2 AlRh

Computed at

2024-01-28 06:47:28.504493

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: agm006939701).

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 agm006939701
data_agm006939701
_cell_length_a     4.14366
_cell_length_b     4.14366
_cell_length_c     8.11693
_cell_angle_alpha  76.62663
_cell_angle_beta   76.62663
_cell_angle_gamma  62.11173
_cell_volume       118.60658
_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 0.42880 0.57120 0.50000 1.00000
  Al1 Al 0.90258 0.99660 0.19216 1.00000
  Al2 Al 0.00340 0.09742 0.80784 1.00000
  H1 H 0.08779 0.20328 0.55090 1.00000
  H2 H 0.84847 0.41814 0.25905 1.00000
  H3 H 0.38965 0.02251 0.24849 1.00000
  H4 H 0.97749 0.61035 0.75151 1.00000
  H5 H 0.58186 0.15153 0.74095 1.00000
  H6 H 0.62366 0.37634 0.00000 1.00000
  H7 H 0.79672 0.91221 0.44910 1.00000
  Rh1 Rh 0.29113 0.43156 0.88536 1.00000
  Rh2 Rh 0.56844 0.70887 0.11464 1.00000
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