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U2(PdPt)3

Alexandria ALEX

Alex-ID: agm005577409 · Space group: R32 (#155)

Basic Information

Formula
U2(PdPt)3
Alex-ID
agm005577409
Elements
3
Sites
8
Space group
R32 (#155)
Crystal system
trigonal
Volume
147.60
ų
Cell a
5.3127
Å
Cell b
5.3140
Å
Cell c
5.3121
Å
α angle
84.30
°
β angle
84.43
°
γ angle
95.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(PdPt)3
U
2.00 · 25.0%
Pd
3.00 · 37.5%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.5371
eV/atom
Corrected total energy
-60.7159
eV
Raw total energy
-60.7159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
12.5452
Total magnetisation
3.3544
μB

Additional Information

Prototype ID

A2B3C3_186_spg155

Decomposition

UPd3 UPt3

Computed at

2023-06-08 10:13:24.137406

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: agm005577409).

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 agm005577409
data_agm005577409
_cell_length_a     5.31272
_cell_length_b     5.31396
_cell_length_c     5.31208
_cell_angle_alpha  84.30331
_cell_angle_beta   84.43278
_cell_angle_gamma  95.76025
_cell_volume       147.60475
_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 0.29113 0.29177 0.70882 1.00000
  U2 U 0.70857 0.70835 0.29097 1.00000
  Pd1 Pd 0.23663 0.76319 0.00059 1.00000
  Pd2 Pd 0.00085 0.23727 0.23704 1.00000
  Pd3 Pd 0.76187 0.99972 0.76194 1.00000
  Pt1 Pt 0.19728 0.80318 0.50048 1.00000
  Pt2 Pt 0.50069 0.19675 0.19742 1.00000
  Pt3 Pt 0.80298 0.49977 0.80276 1.00000
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