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Pm2MgZn2Pd5

Alexandria ALEX

Alex-ID: agm005141745 · Space group: P4/mbm (#127)

Basic Information

Formula
Pm2MgZn2Pd5
Alex-ID
agm005141745
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
371.49
ų
Cell a
3.7956
Å
Cell b
9.8931
Å
Cell c
9.8931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2MgZn2Pd5
Pm
4.00 · 20.0%
Mg
2.00 · 10.0%
Zn
4.00 · 20.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.6697
eV/atom
Corrected total energy
-92.6263
eV
Raw total energy
-92.6263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Pm2Zn3Pd4 Pm3Pd5 Pm4ZnPd12 MgPd

Computed at

2022-07-15 00:36:40.420934

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: agm005141745).

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 agm005141745
data_agm005141745
_cell_length_a     3.79559
_cell_length_b     9.89315
_cell_length_c     9.89315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.49135
_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 0.67714 0.17714 1.00000
  Pm2 Pm 0.00000 0.32286 0.82286 1.00000
  Pm3 Pm 0.00000 0.17714 0.32286 1.00000
  Pm4 Pm 0.00000 0.82286 0.67714 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.12000 0.62000 1.00000
  Zn2 Zn 0.00000 0.88000 0.38000 1.00000
  Zn3 Zn 0.00000 0.62000 0.88000 1.00000
  Zn4 Zn 0.00000 0.38000 0.12000 1.00000
  Pd1 Pd 0.50000 0.20700 0.06537 1.00000
  Pd2 Pd 0.50000 0.79300 0.93463 1.00000
  Pd3 Pd 0.50000 0.06537 0.79300 1.00000
  Pd4 Pd 0.50000 0.70700 0.43463 1.00000
  Pd5 Pd 0.50000 0.93463 0.20700 1.00000
  Pd6 Pd 0.50000 0.29300 0.56537 1.00000
  Pd7 Pd 0.50000 0.56537 0.70700 1.00000
  Pd8 Pd 0.50000 0.43463 0.29300 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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