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PrSn2Sb2Pd7

Alexandria ALEX

Alex-ID: agm004592646 · Space group: C2/m (#12)

Basic Information

Formula
PrSn2Sb2Pd7
Alex-ID
agm004592646
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.80
ų
Cell a
4.0766
Å
Cell b
4.0766
Å
Cell c
15.5506
Å
α angle
87.19
°
β angle
87.19
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSn2Sb2Pd7
Pr
1.00 · 8.3%
Sn
2.00 · 16.7%
Sb
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2205
eV/atom
Formation energy
-0.4401
eV/atom
Corrected total energy
-62.6660
eV
Raw total energy
-62.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Sn2SbPd6 SnPd3 Pr3Sb5Pd6 SnPd2

Computed at

2022-06-26 04:04:39.341801

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: agm004592646).

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 agm004592646
data_agm004592646
_cell_length_a     4.07661
_cell_length_b     4.07661
_cell_length_c     15.55061
_cell_angle_alpha  87.18566
_cell_angle_beta   87.18566
_cell_angle_gamma  90.23537
_cell_volume       257.80366
_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 0.00000 0.00000 1.00000
  Sn1 Sn 0.86296 0.86296 0.41533 1.00000
  Sn2 Sn 0.13704 0.13704 0.58467 1.00000
  Sb1 Sb 0.54938 0.54938 0.74790 1.00000
  Sb2 Sb 0.45062 0.45062 0.25210 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.37716 0.37716 0.42201 1.00000
  Pd3 Pd 0.62284 0.62284 0.57799 1.00000
  Pd4 Pd 0.97166 0.47240 0.14353 1.00000
  Pd5 Pd 0.47240 0.97166 0.14353 1.00000
  Pd6 Pd 0.52760 0.02834 0.85647 1.00000
  Pd7 Pd 0.02834 0.52760 0.85647 1.00000
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