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U8MnPdRh2

Alexandria ALEX

Alex-ID: agm019587249 · Space group: P2/m (#10)

Basic Information

Formula
U8MnPdRh2
Alex-ID
agm019587249
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
212.06
ų
Cell a
2.7434
Å
Cell b
8.1571
Å
Cell c
9.4762
Å
α angle
90.14
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8MnPdRh2
U
8.00 · 66.7%
Mn
1.00 · 8.3%
Pd
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-0.1699
eV/atom
Corrected total energy
-121.4094
eV
Raw total energy
-121.4094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
25.0032
Total magnetisation
1.3962
μB

Additional Information

Prototype ID

ABC2D8_1011_spg2

Decomposition

U2PdRh UMn U URh

Computed at

2024-11-11 07:20:20.777703

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: agm019587249).

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 agm019587249
data_agm019587249
_cell_length_a     2.74338
_cell_length_b     8.15712
_cell_length_c     9.47615
_cell_angle_alpha  90.14275
_cell_angle_beta   90.01466
_cell_angle_gamma  90.00073
_cell_volume       212.05738
_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 0.50005 0.17335 0.24669 1.00000
  U2 U 0.49982 0.67045 0.00256 1.00000
  U3 U 0.50014 0.84384 0.24435 1.00000
  U4 U 0.49995 0.82665 0.75331 1.00000
  U5 U 0.50018 0.32955 0.99744 1.00000
  U6 U 0.49986 0.15616 0.75565 1.00000
  U7 U 0.49984 0.66486 0.49675 1.00000
  U8 U 0.50016 0.33514 0.50325 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.99759 0.49546 0.75218 1.00000
  Rh2 Rh 0.00241 0.50454 0.24782 1.00000
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