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Pm6ZnPd2

Alexandria ALEX

Alex-ID: agm003490232 · Space group: Immm (#71)

Basic Information

Formula
Pm6ZnPd2
Alex-ID
agm003490232
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
505.26
ų
Cell a
8.7022
Å
Cell b
8.7022
Å
Cell c
8.7022
Å
α angle
105.59
°
β angle
110.09
°
γ angle
112.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6ZnPd2
Pm
12.00 · 66.7%
Zn
2.00 · 11.1%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.4165
eV/atom
Corrected total energy
-87.8319
eV
Raw total energy
-87.8319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
18.4515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Pm7Pd3 Pm2Zn PmPd

Computed at

2022-03-12 13:52:39.365571

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: agm003490232).

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 agm003490232
data_agm003490232
_cell_length_a     8.70218
_cell_length_b     8.70218
_cell_length_c     8.70218
_cell_angle_alpha  105.59144
_cell_angle_beta   110.09223
_cell_angle_gamma  112.81096
_cell_volume       505.26161
_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 0.54159 0.71828 0.82331 1.00000
  Pm2 Pm 0.45841 0.28172 0.17669 1.00000
  Pm3 Pm 0.10502 0.28172 0.82331 1.00000
  Pm4 Pm 0.89498 0.71828 0.17669 1.00000
  Pm5 Pm 0.81112 0.75837 0.56949 1.00000
  Pm6 Pm 0.18888 0.24163 0.43051 1.00000
  Pm7 Pm 0.18888 0.75837 0.94725 1.00000
  Pm8 Pm 0.81112 0.24163 0.05275 1.00000
  Pm9 Pm 0.70014 0.37116 0.67102 1.00000
  Pm10 Pm 0.29986 0.62884 0.32898 1.00000
  Pm11 Pm 0.29986 0.97087 0.67102 1.00000
  Pm12 Pm 0.70014 0.02913 0.32898 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.36861 0.86861 1.00000
  Pd2 Pd 0.50000 0.63139 0.13139 1.00000
  Pd3 Pd 0.65694 0.00000 0.65694 1.00000
  Pd4 Pd 0.34306 1.00000 0.34306 1.00000
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