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Pr3MgPd

Alexandria ALEX

Alex-ID: agm003722232 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Pr3MgPd
Alex-ID
agm003722232
Elements
3
Sites
20
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
591.16
ų
Cell a
6.9298
Å
Cell b
9.9204
Å
Cell c
9.9328
Å
α angle
120.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3MgPd
Pr
12.00 · 60.0%
Mg
4.00 · 20.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.2967
eV/atom
Corrected total energy
-90.4915
eV
Raw total energy
-90.4915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
17.0702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5006_spg69

Decomposition

PrMgPd Pr

Computed at

2022-04-30 14:39:01.255814

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: agm003722232).

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 agm003722232
data_agm003722232
_cell_length_a     6.92984
_cell_length_b     9.92038
_cell_length_c     9.93281
_cell_angle_alpha  120.03392
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       591.16093
_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
  Pr1 Pr 0.00000 0.70285 0.90624 1.00000
  Pr2 Pr 1.00000 0.29715 0.09376 1.00000
  Pr3 Pr 0.50000 0.79715 0.09376 1.00000
  Pr4 Pr 0.50000 0.20285 0.90624 1.00000
  Pr5 Pr 0.50008 0.41373 0.70946 1.00000
  Pr6 Pr 0.49992 0.58627 0.29054 1.00000
  Pr7 Pr 0.00008 0.08627 0.29054 1.00000
  Pr8 Pr 0.99992 0.91373 0.70946 1.00000
  Pr9 Pr 0.00010 0.29584 0.71193 1.00000
  Pr10 Pr 0.99990 0.70416 0.28807 1.00000
  Pr11 Pr 0.50010 0.20416 0.28807 1.00000
  Pr12 Pr 0.49990 0.79584 0.71193 1.00000
  Mg1 Mg 0.80041 0.50006 0.50001 1.00000
  Mg2 Mg 0.19959 0.49994 0.49999 1.00000
  Mg3 Mg 0.30041 0.99994 0.49999 1.00000
  Mg4 Mg 0.69959 0.00006 0.50001 1.00000
  Pd1 Pd 0.25273 0.50002 1.00000 1.00000
  Pd2 Pd 0.74727 0.49998 0.00000 1.00000
  Pd3 Pd 0.75273 0.99998 0.00000 1.00000
  Pd4 Pd 0.24727 0.00002 1.00000 1.00000
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