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HEAS Data Platform · Materials Science Database

PmPdAu11

Alexandria ALEX

Alex-ID: agm005703023 · Space group: C2/m (#12)

Basic Information

Formula
PmPdAu11
Alex-ID
agm005703023
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.97
ų
Cell a
5.5685
Å
Cell b
7.2713
Å
Cell c
7.3816
Å
α angle
81.19
°
β angle
67.84
°
γ angle
66.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPdAu11
Pm
1.00 · 7.7%
Pd
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.2117
eV/atom
Corrected total energy
-48.7468
eV
Raw total energy
-48.7468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.2696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Pm(PdAu2)2 PdAu17 PmAu3

Computed at

2023-06-29 15:23:43.844294

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: agm005703023).

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 agm005703023
data_agm005703023
_cell_length_a     5.56845
_cell_length_b     7.27132
_cell_length_c     7.38160
_cell_angle_alpha  81.19146
_cell_angle_beta   67.84059
_cell_angle_gamma  66.04686
_cell_volume       252.96621
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.28955 0.21348 0.21123 1.00000
  Au2 Au 0.71045 0.78652 0.78877 1.00000
  Au3 Au 0.49922 0.78652 0.21123 1.00000
  Au4 Au 0.50078 0.21348 0.78877 1.00000
  Au5 Au 0.35994 0.64905 0.65910 1.00000
  Au6 Au 0.64006 0.35095 0.34090 1.00000
  Au7 Au 0.98095 0.35095 0.65910 1.00000
  Au8 Au 0.01905 0.64905 0.34090 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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