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U8NiPd2

Alexandria ALEX

Alex-ID: agm048879650 · Space group: P-1 (#2)

Basic Information

Formula
U8NiPd2
Alex-ID
agm048879650
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
219.06
ų
Cell a
6.3183
Å
Cell b
5.6643
Å
Cell c
7.1299
Å
α angle
106.92
°
β angle
104.00
°
γ angle
106.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8NiPd2
U
8.00 · 72.7%
Ni
1.00 · 9.1%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2686
eV/atom
Formation energy
0.0550
eV/atom
Corrected total energy
-105.8703
eV
Raw total energy
-105.8703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
27.6502
Total magnetisation
1.2725
μB

Additional Information

Prototype ID

AB2C8_455_spg12

Decomposition

UNi U UPd

Computed at

2024-11-10 18:37:53.321940

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: agm048879650).

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 agm048879650
data_agm048879650
_cell_length_a     6.31829
_cell_length_b     5.66434
_cell_length_c     7.12992
_cell_angle_alpha  106.91850
_cell_angle_beta   103.99652
_cell_angle_gamma  106.43283
_cell_volume       219.05692
_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 0.82768 0.77317 0.35643 1.00000
  U2 U 0.23576 0.67224 0.14878 1.00000
  U3 U 0.57444 0.80209 0.01026 1.00000
  U4 U 0.42556 0.19791 0.98974 1.00000
  U5 U 0.76424 0.32776 0.85122 1.00000
  U6 U 0.17232 0.22683 0.64357 1.00000
  U7 U 0.50303 0.73946 0.52409 1.00000
  U8 U 0.49697 0.26054 0.47591 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.05888 0.68297 0.70047 1.00000
  Pd2 Pd 0.94112 0.31703 0.29953 1.00000
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