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AsPdPt14

Alexandria ALEX

Alex-ID: agm005808971 · Space group: Amm2 (#38)

Basic Information

Formula
AsPdPt14
Alex-ID
agm005808971
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
253.85
ų
Cell a
5.5338
Å
Cell b
5.5338
Å
Cell c
9.6064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsPdPt14
As
1.00 · 6.3%
Pd
1.00 · 6.3%
Pt
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-94.8325
eV
Raw total energy
-94.8325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_11_spg38

Decomposition

AsPd3 Pt As2Pt

Computed at

2023-07-18 14:08:23.764290

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: agm005808971).

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 agm005808971
data_agm005808971
_cell_length_a     5.53382
_cell_length_b     5.53382
_cell_length_c     9.60639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.35467
_cell_volume       253.85057
_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
  As1 As 0.63072 0.36928 0.50000 1.00000
  Pd1 Pd 0.12169 0.87831 0.50000 1.00000
  Pt1 Pt 0.12523 0.87477 0.00000 1.00000
  Pt2 Pt 0.62532 0.37468 0.00000 1.00000
  Pt3 Pt 0.12308 0.37813 0.50000 1.00000
  Pt4 Pt 0.12536 0.37479 0.00000 1.00000
  Pt5 Pt 0.62187 0.87692 0.50000 1.00000
  Pt6 Pt 0.62521 0.87464 0.00000 1.00000
  Pt7 Pt 0.37892 0.12869 0.74640 1.00000
  Pt8 Pt 0.37892 0.12869 0.25360 1.00000
  Pt9 Pt 0.87131 0.62108 0.74640 1.00000
  Pt10 Pt 0.87131 0.62108 0.25360 1.00000
  Pt11 Pt 0.37219 0.62781 0.75031 1.00000
  Pt12 Pt 0.37219 0.62781 0.24969 1.00000
  Pt13 Pt 0.87834 0.12166 0.75044 1.00000
  Pt14 Pt 0.87834 0.12166 0.24956 1.00000
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