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Pm(Cd3Pd2)2

Alexandria ALEX

Alex-ID: agm003661611 · Space group: P-6m2 (#187)

Basic Information

Formula
Pm(Cd3Pd2)2
Alex-ID
agm003661611
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
229.64
ų
Cell a
3.4788
Å
Cell b
8.7306
Å
Cell c
8.7306
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Cd3Pd2)2
Pm
1.00 · 9.1%
Cd
6.00 · 54.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.3293
eV/atom
Corrected total energy
-34.6856
eV
Raw total energy
-34.6856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Cd2Pd PmCd2Pd CdPd

Computed at

2022-04-08 12:28:27.620251

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: agm003661611).

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 agm003661611
data_agm003661611
_cell_length_a     3.47880
_cell_length_b     8.73065
_cell_length_c     8.73065
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.64251
_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
  Cd1 Cd 0.00000 0.53806 0.07613 1.00000
  Cd2 Cd 0.50000 0.61475 0.80737 1.00000
  Cd3 Cd 0.00000 0.53806 0.46194 1.00000
  Cd4 Cd 0.00000 0.92387 0.46194 1.00000
  Cd5 Cd 0.50000 0.19263 0.80737 1.00000
  Cd6 Cd 0.50000 0.19263 0.38526 1.00000
  Pd1 Pd 0.50000 0.82948 0.65895 1.00000
  Pd2 Pd 0.50000 0.34105 0.17052 1.00000
  Pd3 Pd 0.50000 0.82948 0.17052 1.00000
  Pd4 Pd 0.00000 0.33333 0.66667 1.00000
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