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Pm2Zn5CdPd2

Alexandria ALEX

Alex-ID: agm005136473 · Space group: P4/mbm (#127)

Basic Information

Formula
Pm2Zn5CdPd2
Alex-ID
agm005136473
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
394.36
ų
Cell a
4.2290
Å
Cell b
9.6567
Å
Cell c
9.6567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn5CdPd2
Pm
4.00 · 20.0%
Zn
10.00 · 50.0%
Cd
2.00 · 10.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.4109
eV/atom
Corrected total energy
-62.6210
eV
Raw total energy
-62.6209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
14.3759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

PmZnPd Pm3Zn8Cd3 PmCd3 PmZn3Pd2

Computed at

2022-07-15 06:44:21.540326

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: agm005136473).

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 agm005136473
data_agm005136473
_cell_length_a     4.22901
_cell_length_b     9.65669
_cell_length_c     9.65669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.36231
_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 0.68321 0.18321 1.00000
  Pm2 Pm 0.00000 0.31679 0.81679 1.00000
  Pm3 Pm 0.00000 0.18321 0.31679 1.00000
  Pm4 Pm 0.00000 0.81679 0.68321 1.00000
  Zn1 Zn 0.50000 0.20896 0.05393 1.00000
  Zn2 Zn 0.50000 0.79104 0.94607 1.00000
  Zn3 Zn 0.50000 0.05393 0.79104 1.00000
  Zn4 Zn 0.50000 0.70896 0.44607 1.00000
  Zn5 Zn 0.50000 0.94607 0.20896 1.00000
  Zn6 Zn 0.50000 0.29104 0.55393 1.00000
  Zn7 Zn 0.50000 0.55393 0.70896 1.00000
  Zn8 Zn 0.50000 0.44607 0.29104 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.11257 0.61257 1.00000
  Pd2 Pd 0.00000 0.88743 0.38743 1.00000
  Pd3 Pd 0.00000 0.61257 0.88743 1.00000
  Pd4 Pd 0.00000 0.38743 0.11257 1.00000
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