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UNi4Rh

Alexandria ALEX

Alex-ID: agm013408396 · Space group: Immm (#71)

Basic Information

Formula
UNi4Rh
Alex-ID
agm013408396
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
80.88
ų
Cell a
5.0156
Å
Cell b
5.0156
Å
Cell c
5.0156
Å
α angle
131.35
°
β angle
117.35
°
γ angle
83.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNi4Rh
U
1.00 · 16.7%
Ni
4.00 · 66.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-0.2141
eV/atom
Corrected total energy
-43.0595
eV
Raw total energy
-43.0595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_626_spg44

Decomposition

UNi5 UNiRh2 Ni

Computed at

2024-07-11 05:04:41.423124

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: agm013408396).

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 agm013408396
data_agm013408396
_cell_length_a     5.01555
_cell_length_b     5.01555
_cell_length_c     5.01555
_cell_angle_alpha  131.35023
_cell_angle_beta   117.34820
_cell_angle_gamma  83.10461
_cell_volume       80.88134
_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
  Ni1 Ni 0.08848 0.33795 0.75053 1.00000
  Ni2 Ni 0.41258 0.66205 0.75053 1.00000
  Ni3 Ni 0.91152 0.66205 0.24947 1.00000
  Ni4 Ni 0.58742 0.33795 0.24947 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
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