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Pr5Ni6Sn11

Alexandria ALEX

Alex-ID: agm008606578 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr5Ni6Sn11
Alex-ID
agm008606578
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
494.47
ų
Cell a
10.7460
Å
Cell b
10.7460
Å
Cell c
4.2895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
86.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ni6Sn11
Pr
5.00 · 22.7%
Ni
6.00 · 27.3%
Sn
11.00 · 50.0%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.4948
eV/atom
Corrected total energy
-113.5393
eV
Raw total energy
-113.5393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

PrNiSn3 Pr3(Ni2Sn3)2 PrNiSn2

Computed at

2024-04-07 18:29:07

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: agm008606578).

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 agm008606578
data_agm008606578
_cell_length_a     10.74604
_cell_length_b     10.74604
_cell_length_c     4.28955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  86.58682
_cell_volume       494.46673
_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 0.80658 0.51973 0.00000 1.00000
  Pr2 Pr 0.51973 0.80658 0.00000 1.00000
  Pr3 Pr 0.48027 0.19342 0.00000 1.00000
  Pr4 Pr 0.19342 0.48027 0.00000 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.39404 0.39404 0.50000 1.00000
  Ni2 Ni 0.23439 0.06006 0.00000 1.00000
  Ni3 Ni 0.76561 0.93994 0.00000 1.00000
  Ni4 Ni 0.60596 0.60596 0.50000 1.00000
  Ni5 Ni 0.06006 0.23439 0.00000 1.00000
  Ni6 Ni 0.93994 0.76561 0.00000 1.00000
  Sn1 Sn 0.17440 0.82560 0.00000 1.00000
  Sn2 Sn 0.82560 0.17440 0.00000 1.00000
  Sn3 Sn 0.22724 0.22724 0.50000 1.00000
  Sn4 Sn 0.96900 0.34672 0.50000 1.00000
  Sn5 Sn 0.34966 0.65034 0.50000 1.00000
  Sn6 Sn 0.65034 0.34966 0.50000 1.00000
  Sn7 Sn 0.03100 0.65328 0.50000 1.00000
  Sn8 Sn 0.77276 0.77276 0.50000 1.00000
  Sn9 Sn 0.65328 0.03100 0.50000 1.00000
  Sn10 Sn 0.50000 0.50000 0.00000 1.00000
  Sn11 Sn 0.34672 0.96900 0.50000 1.00000
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