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Pd2Pt7

Alexandria ALEX

Alex-ID: agm019068064 · Space group: C2/m (#12)

Basic Information

Formula
Pd2Pt7
Alex-ID
agm019068064
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.07
ų
Cell a
4.8590
Å
Cell b
4.8590
Å
Cell c
11.5057
Å
α angle
69.20
°
β angle
69.20
°
γ angle
33.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2Pt7
Pd
2.00 · 22.2%
Pt
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
0.0146
eV/atom
Corrected total energy
-52.8702
eV
Raw total energy
-52.8702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
20.4323
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B7_163_spg12

Decomposition

PdPt4 Pd2Pt3

Computed at

2024-09-13 12:39:45.959645

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: agm019068064).

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 agm019068064
data_agm019068064
_cell_length_a     4.85902
_cell_length_b     4.85902
_cell_length_c     11.50571
_cell_angle_alpha  69.20362
_cell_angle_beta   69.20362
_cell_angle_gamma  33.72807
_cell_volume       140.07009
_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
  Pd1 Pd 0.44414 0.44414 0.22316 1.00000
  Pd2 Pd 0.55586 0.55586 0.77684 1.00000
  Pt1 Pt 0.11242 0.11242 0.55386 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.88758 0.88758 0.44614 1.00000
  Pt4 Pt 0.22349 0.22349 0.11030 1.00000
  Pt5 Pt 0.33406 0.33406 0.66826 1.00000
  Pt6 Pt 0.66594 0.66594 0.33174 1.00000
  Pt7 Pt 0.77651 0.77651 0.88970 1.00000
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