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Pm2ZnAg2Pd5

Alexandria ALEX

Alex-ID: agm005139600 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm2ZnAg2Pd5
Alex-ID
agm005139600
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
382.74
ų
Cell a
3.9786
Å
Cell b
9.8081
Å
Cell c
9.8081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ZnAg2Pd5
Pm
4.00 · 20.0%
Zn
2.00 · 10.0%
Ag
4.00 · 20.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-0.4564
eV/atom
Corrected total energy
-94.0199
eV
Raw total energy
-94.0199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Pm2AgPd5 PmZn3Pd2 ZnPd Ag

Computed at

2022-07-15 06:54:44.312581

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: agm005139600).

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 agm005139600
data_agm005139600
_cell_length_a     3.97863
_cell_length_b     9.80807
_cell_length_c     9.80807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.73724
_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 0.67264 0.17264 1.00000
  Pm2 Pm 0.00000 0.32736 0.82736 1.00000
  Pm3 Pm 0.00000 0.17264 0.32736 1.00000
  Pm4 Pm 0.00000 0.82736 0.67264 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.12735 0.62735 1.00000
  Ag2 Ag 0.00000 0.87265 0.37265 1.00000
  Ag3 Ag 0.00000 0.62735 0.87265 1.00000
  Ag4 Ag 0.00000 0.37265 0.12735 1.00000
  Pd1 Pd 0.50000 0.19461 0.05457 1.00000
  Pd2 Pd 0.50000 0.80539 0.94543 1.00000
  Pd3 Pd 0.50000 0.05457 0.80539 1.00000
  Pd4 Pd 0.50000 0.69461 0.44543 1.00000
  Pd5 Pd 0.50000 0.94543 0.19461 1.00000
  Pd6 Pd 0.50000 0.30539 0.55457 1.00000
  Pd7 Pd 0.50000 0.55457 0.69461 1.00000
  Pd8 Pd 0.50000 0.44543 0.30539 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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