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U2Pd6Pt

Alexandria ALEX

Alex-ID: agm005672158 · Space group: C2/m (#12)

Basic Information

Formula
U2Pd6Pt
Alex-ID
agm005672158
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.74
ų
Cell a
4.0864
Å
Cell b
6.4724
Å
Cell c
6.4731
Å
α angle
104.45
°
β angle
108.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Pd6Pt
U
2.00 · 22.2%
Pd
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.4454
eV/atom
Corrected total energy
-63.8298
eV
Raw total energy
-63.8298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.6847
Total magnetisation
4.1643
μB

Additional Information

Prototype ID

AB2C6_1029_spg12

Decomposition

UPd5 UPd3 UPt3

Computed at

2023-07-09 04:30:48.256269

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: agm005672158).

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 agm005672158
data_agm005672158
_cell_length_a     4.08645
_cell_length_b     6.47238
_cell_length_c     6.47314
_cell_angle_alpha  104.44913
_cell_angle_beta   108.39985
_cell_angle_gamma  89.99998
_cell_volume       156.73817
_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 0.94861 0.16281 0.89722 1.00000
  U2 U 0.05139 0.83719 0.10278 1.00000
  Pd1 Pd 0.37658 0.81026 0.75316 1.00000
  Pd2 Pd 0.62342 0.18974 0.24684 1.00000
  Pd3 Pd 0.71623 0.83415 0.43247 1.00000
  Pd4 Pd 0.16529 0.50892 0.33058 1.00000
  Pd5 Pd 0.28377 0.16585 0.56753 1.00000
  Pd6 Pd 0.83471 0.49108 0.66942 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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