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Pm6AgPd2

Alexandria ALEX

Alex-ID: agm003489445 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm6AgPd2
Alex-ID
agm003489445
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
530.94
ų
Cell a
6.7847
Å
Cell b
7.4826
Å
Cell c
10.4584
Å
α angle
90.00
°
β angle
90.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6AgPd2
Pm
12.00 · 66.7%
Ag
2.00 · 11.1%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-0.3107
eV/atom
Corrected total energy
-89.0733
eV
Raw total energy
-89.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8902
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Pm7Pd3 Pm4AgPd PmPd

Computed at

2022-03-10 11:54:40.735510

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: agm003489445).

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 agm003489445
data_agm003489445
_cell_length_a     6.78473
_cell_length_b     7.48260
_cell_length_c     10.45839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.14155
_cell_angle_gamma  90.00000
_cell_volume       530.94449
_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 0.82670 0.94770 0.23741 1.00000
  Pm2 Pm 0.81417 0.65562 0.56755 1.00000
  Pm3 Pm 0.86218 0.68767 0.92214 1.00000
  Pm4 Pm 0.63782 0.18767 0.57786 1.00000
  Pm5 Pm 0.68583 0.15562 0.93245 1.00000
  Pm6 Pm 0.67330 0.44770 0.26259 1.00000
  Pm7 Pm 0.17330 0.05230 0.76259 1.00000
  Pm8 Pm 0.18583 0.34438 0.43245 1.00000
  Pm9 Pm 0.13782 0.31233 0.07786 1.00000
  Pm10 Pm 0.36218 0.81233 0.42214 1.00000
  Pm11 Pm 0.31417 0.84438 0.06755 1.00000
  Pm12 Pm 0.32670 0.55230 0.73741 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.92925 0.37785 0.75765 1.00000
  Pd2 Pd 0.57075 0.87785 0.74235 1.00000
  Pd3 Pd 0.42925 0.12215 0.25765 1.00000
  Pd4 Pd 0.07075 0.62215 0.24235 1.00000
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