Navigation

HEAS Data Platform · Materials Science Database

PmZn2Pd5

Alexandria ALEX

Alex-ID: agm003476397 · Space group: Immm (#71)

Basic Information

Formula
PmZn2Pd5
Alex-ID
agm003476397
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.49
ų
Cell a
3.9350
Å
Cell b
6.6384
Å
Cell c
6.6384
Å
α angle
61.06
°
β angle
72.76
°
γ angle
72.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZn2Pd5
Pm
1.00 · 12.5%
Zn
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-0.5318
eV/atom
Corrected total energy
-37.5255
eV
Raw total energy
-37.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_56_spg71

Decomposition

Zn3Pd5 Pm4ZnPd12 ZnPd

Computed at

2022-02-23 07:01:22.907508

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: agm003476397).

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 agm003476397
data_agm003476397
_cell_length_a     3.93502
_cell_length_b     6.63842
_cell_length_c     6.63842
_cell_angle_alpha  61.05668
_cell_angle_beta   72.75958
_cell_angle_gamma  72.75958
_cell_volume       142.48578
_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
  Zn1 Zn 0.76840 0.73160 0.73160 1.00000
  Zn2 Zn 0.23160 0.26840 0.26840 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.63222 0.57573 0.15983 1.00000
  Pd3 Pd 0.36778 0.42427 0.84017 1.00000
  Pd4 Pd 0.36778 0.84017 0.42427 1.00000
  Pd5 Pd 0.63222 0.15983 0.57573 1.00000
Get direct link