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U5CoHRh2

Alexandria ALEX

Alex-ID: agm007100964 · Space group: Cc (#9)

Basic Information

Formula
U5CoHRh2
Alex-ID
agm007100964
Elements
4
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
313.92
ų
Cell a
7.7162
Å
Cell b
7.7162
Å
Cell c
9.1544
Å
α angle
91.07
°
β angle
91.07
°
γ angle
144.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5CoHRh2
U
10.00 · 55.6%
Co
2.00 · 11.1%
H
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2131
eV/atom
Formation energy
-0.1747
eV/atom
Corrected total energy
-166.1599
eV
Raw total energy
-166.1599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
32.5958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

UH3 UCo U URh

Computed at

2024-07-10 06:58:36.880756

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: agm007100964).

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 agm007100964
data_agm007100964
_cell_length_a     7.71624
_cell_length_b     7.71624
_cell_length_c     9.15437
_cell_angle_alpha  91.07367
_cell_angle_beta   91.07367
_cell_angle_gamma  144.75649
_cell_volume       313.92209
_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 0.62204 0.32175 0.00856 1.00000
  U2 U 0.26516 0.64776 0.88182 1.00000
  U3 U 0.54871 0.45326 0.67917 1.00000
  U4 U 0.72170 0.24397 0.76713 1.00000
  U5 U 0.17764 0.06626 0.46393 1.00000
  U6 U 0.32175 0.62204 0.50856 1.00000
  U7 U 0.64776 0.26516 0.38182 1.00000
  U8 U 0.45326 0.54871 0.17917 1.00000
  U9 U 0.24397 0.72170 0.26713 1.00000
  U10 U 0.06626 0.17764 0.96393 1.00000
  Co1 Co 0.14592 0.76542 0.58886 1.00000
  Co2 Co 0.76542 0.14592 0.08886 1.00000
  H1 H 0.54491 0.62088 0.92986 1.00000
  H2 H 0.62088 0.54491 0.42986 1.00000
  Rh1 Rh 0.08957 0.88476 0.83645 1.00000
  Rh2 Rh 0.85767 0.02266 0.66819 1.00000
  Rh3 Rh 0.88476 0.08957 0.33645 1.00000
  Rh4 Rh 0.02266 0.85767 0.16819 1.00000
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