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Pd14PtSe

Alexandria ALEX

Alex-ID: agm005808093 · Space group: Amm2 (#38)

Basic Information

Formula
Pd14PtSe
Alex-ID
agm005808093
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
249.65
ų
Cell a
5.5784
Å
Cell b
5.5784
Å
Cell c
9.1692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd14PtSe
Pd
14.00 · 87.5%
Pt
1.00 · 6.3%
Se
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
0.0140
eV/atom
Corrected total energy
-82.0549
eV
Raw total energy
-82.0549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
34.2339
Total magnetisation
-0.0049
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

Pd3Pt2 Pd4Se Pd

Computed at

2023-07-19 03:37:13.284693

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: agm005808093).

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 agm005808093
data_agm005808093
_cell_length_a     5.57842
_cell_length_b     5.57842
_cell_length_c     9.16918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.96097
_cell_volume       249.65232
_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 0.19795 0.80205 0.00000 1.00000
  Pd2 Pd 0.69885 0.30115 0.00000 1.00000
  Pd3 Pd 0.05550 0.45282 0.50000 1.00000
  Pd4 Pd 0.19917 0.30108 0.00000 1.00000
  Pd5 Pd 0.54718 0.94450 0.50000 1.00000
  Pd6 Pd 0.69892 0.80083 0.00000 1.00000
  Pd7 Pd 0.37322 0.12910 0.74777 1.00000
  Pd8 Pd 0.37322 0.12910 0.25223 1.00000
  Pd9 Pd 0.87090 0.62678 0.74777 1.00000
  Pd10 Pd 0.87090 0.62678 0.25223 1.00000
  Pd11 Pd 0.37113 0.62887 0.75326 1.00000
  Pd12 Pd 0.37113 0.62887 0.24674 1.00000
  Pd13 Pd 0.87360 0.12640 0.75095 1.00000
  Pd14 Pd 0.87360 0.12640 0.24905 1.00000
  Pt1 Pt 0.04488 0.95512 0.50000 1.00000
  Se1 Se 0.57984 0.42016 0.50000 1.00000
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