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Pm3(ZnPd)4

Alexandria ALEX

Alex-ID: agm003380903 · Space group: Immm (#71)

Basic Information

Formula
Pm3(ZnPd)4
Alex-ID
agm003380903
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
225.84
ų
Cell a
3.8289
Å
Cell b
4.3392
Å
Cell c
13.9171
Å
α angle
80.56
°
β angle
82.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(ZnPd)4
Pm
3.00 · 27.3%
Zn
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.6298
eV/atom
Corrected total energy
-47.0639
eV
Raw total energy
-47.0639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_125_spg71

Decomposition

Pm2Zn3Pd4 PmZn3Pd2 PmZnPd

Computed at

2022-02-09 08:03:18.097075

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: agm003380903).

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 agm003380903
data_agm003380903
_cell_length_a     3.82889
_cell_length_b     4.33918
_cell_length_c     13.91715
_cell_angle_alpha  80.56431
_cell_angle_beta   82.04641
_cell_angle_gamma  89.99728
_cell_volume       225.83985
_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 0.14433 0.65034 0.70891 1.00000
  Pm2 Pm 0.85569 0.34968 0.29109 1.00000
  Pm3 Pm 0.00001 0.99999 1.00000 1.00000
  Zn1 Zn 0.59545 0.10049 0.80591 1.00000
  Zn2 Zn 0.25324 0.25058 0.49198 1.00000
  Zn3 Zn 0.74679 0.74948 0.50801 1.00000
  Zn4 Zn 0.40457 0.89951 0.19411 1.00000
  Pd1 Pd 0.55097 0.55104 0.90000 1.00000
  Pd2 Pd 0.44906 0.44898 0.09999 1.00000
  Pd3 Pd 0.31084 0.80620 0.38135 1.00000
  Pd4 Pd 0.68919 0.19385 0.61865 1.00000
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