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U(PdPt3)2

Alexandria ALEX

Alex-ID: agm005672145 · Space group: C2/m (#12)

Basic Information

Formula
U(PdPt3)2
Alex-ID
agm005672145
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.52
ų
Cell a
4.1948
Å
Cell b
6.2447
Å
Cell c
6.9828
Å
α angle
63.44
°
β angle
81.55
°
γ angle
70.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(PdPt3)2
U
1.00 · 11.1%
Pd
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-60.7617
eV
Raw total energy
-60.7617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.8768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1964_spg12

Decomposition

U(PdPt3)2

Computed at

2023-07-09 03:58:38.945609

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: agm005672145).

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 agm005672145
data_agm005672145
_cell_length_a     4.19480
_cell_length_b     6.24475
_cell_length_c     6.98278
_cell_angle_alpha  63.43878
_cell_angle_beta   81.54832
_cell_angle_gamma  70.81067
_cell_volume       154.52094
_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
  Pd1 Pd 0.50000 0.83869 0.32261 1.00000
  Pd2 Pd 0.50000 0.16131 0.67739 1.00000
  Pt1 Pt 0.15776 0.82282 0.69116 1.00000
  Pt2 Pt 0.84224 0.17718 0.30884 1.00000
  Pt3 Pt 0.34212 0.32456 1.00000 1.00000
  Pt4 Pt 0.15776 0.51399 0.30884 1.00000
  Pt5 Pt 0.84224 0.48601 0.69116 1.00000
  Pt6 Pt 0.65788 0.67544 0.00000 1.00000
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