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U2Pd3Pt8

Alexandria ALEX

Alex-ID: agm005644675 · Space group: C2/m (#12)

Basic Information

Formula
U2Pd3Pt8
Alex-ID
agm005644675
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.26
ų
Cell a
3.9093
Å
Cell b
8.3433
Å
Cell c
8.3433
Å
α angle
61.91
°
β angle
83.97
°
γ angle
83.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Pd3Pt8
U
2.00 · 15.4%
Pd
3.00 · 23.1%
Pt
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
-0.3037
eV/atom
Corrected total energy
-90.8066
eV
Raw total energy
-90.8066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
11.2062
Total magnetisation
0.0079
μB

Additional Information

Prototype ID

A2B3C8_203_spg12

Decomposition

UPdPt4 U(PdPt)4

Computed at

2023-06-16 04:35:30.758123

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: agm005644675).

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 agm005644675
data_agm005644675
_cell_length_a     3.90932
_cell_length_b     8.34333
_cell_length_c     8.34333
_cell_angle_alpha  61.90681
_cell_angle_beta   83.96959
_cell_angle_gamma  83.96959
_cell_volume       238.26220
_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 0.30694 0.28858 0.28858 1.00000
  U2 U 0.69306 0.71142 0.71142 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 1.00000 0.23150 0.76850 1.00000
  Pd3 Pd 0.00000 0.76850 0.23150 1.00000
  Pt1 Pt 0.20814 0.57561 0.57561 1.00000
  Pt2 Pt 0.79186 0.42439 0.42439 1.00000
  Pt3 Pt 0.92450 0.14922 0.14922 1.00000
  Pt4 Pt 0.07550 0.85078 0.85078 1.00000
  Pt5 Pt 0.53902 0.62737 0.08962 1.00000
  Pt6 Pt 0.53902 0.08962 0.62737 1.00000
  Pt7 Pt 0.46098 0.91038 0.37263 1.00000
  Pt8 Pt 0.46098 0.37263 0.91038 1.00000
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