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Pm6CdPd5

Alexandria ALEX

Alex-ID: agm003676141 · Space group: C2/m (#12)

Basic Information

Formula
Pm6CdPd5
Alex-ID
agm003676141
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.21
ų
Cell a
7.3366
Å
Cell b
7.6473
Å
Cell c
6.9982
Å
α angle
56.88
°
β angle
81.72
°
γ angle
74.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6CdPd5
Pm
6.00 · 50.0%
Cd
1.00 · 8.3%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1696
eV/atom
Formation energy
-0.5793
eV/atom
Corrected total energy
-62.3428
eV
Raw total energy
-62.3428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
8.4846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

Pm11Cd9Pd4 Pm4CdPd PmPd

Computed at

2022-04-10 01:06:59.047429

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: agm003676141).

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 agm003676141
data_agm003676141
_cell_length_a     7.33655
_cell_length_b     7.64732
_cell_length_c     6.99822
_cell_angle_alpha  56.88124
_cell_angle_beta   81.71689
_cell_angle_gamma  74.71189
_cell_volume       317.21043
_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 0.72035 0.10199 0.35808 1.00000
  Pm2 Pm 0.27965 0.53993 0.35808 1.00000
  Pm3 Pm 0.22151 0.29795 1.00000 1.00000
  Pm4 Pm 0.77849 0.70205 0.00000 1.00000
  Pm5 Pm 0.72035 0.46007 0.64192 1.00000
  Pm6 Pm 0.27965 0.89801 0.64192 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.13016 0.73968 1.00000
  Pd2 Pd 1.00000 0.30767 0.38465 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.69233 0.61535 1.00000
  Pd5 Pd 0.50000 0.86984 0.26032 1.00000
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