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Pr3Sb4Pd7

Alexandria ALEX

Alex-ID: agm005704308 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sb4Pd7
Alex-ID
agm005704308
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.52
ų
Cell a
4.4800
Å
Cell b
8.6502
Å
Cell c
8.6322
Å
α angle
70.80
°
β angle
74.96
°
γ angle
74.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sb4Pd7
Pr
3.00 · 21.4%
Sb
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8625
eV/atom
Corrected total energy
-79.2657
eV
Raw total energy
-79.2657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Pr3Sb4Pd7

Computed at

2023-06-29 17:07:57.522428

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: agm005704308).

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 agm005704308
data_agm005704308
_cell_length_a     4.48000
_cell_length_b     8.65023
_cell_length_c     8.63223
_cell_angle_alpha  70.79958
_cell_angle_beta   74.96003
_cell_angle_gamma  74.99207
_cell_volume       299.51614
_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 0.32483 0.18522 0.16512 1.00000
  Pr2 Pr 0.67517 0.81478 0.83488 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66712 0.45269 0.21307 1.00000
  Sb2 Sb 0.33288 0.54731 0.78693 1.00000
  Sb3 Sb 0.88543 0.89279 0.33635 1.00000
  Sb4 Sb 0.11457 0.10721 0.66365 1.00000
  Pd1 Pd 0.31147 0.83781 0.53925 1.00000
  Pd2 Pd 0.49703 0.21633 0.78961 1.00000
  Pd3 Pd 0.86127 0.37102 0.90643 1.00000
  Pd4 Pd 0.68853 0.16219 0.46075 1.00000
  Pd5 Pd 0.13873 0.62898 0.09357 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50297 0.78367 0.21039 1.00000
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