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Pr2(NiSn2)3

Alexandria ALEX

Alex-ID: agm011899604 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pr2(NiSn2)3
Alex-ID
agm011899604
Elements
3
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
507.92
ų
Cell a
6.3055
Å
Cell b
6.3029
Å
Cell c
13.1949
Å
α angle
90.00
°
β angle
104.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(NiSn2)3
Pr
4.00 · 18.2%
Ni
6.00 · 27.3%
Sn
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.4617
eV/atom
Corrected total energy
-112.0304
eV
Raw total energy
-112.0304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
13.2635
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C6_23_spg63

Decomposition

PrNiSn3 Pr3(Ni2Sn3)2 Ni6Sn5

Computed at

2024-12-10 02:15:42

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: agm011899604).

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 agm011899604
data_agm011899604
_cell_length_a     6.30549
_cell_length_b     6.30288
_cell_length_c     13.19493
_cell_angle_alpha  90.00000
_cell_angle_beta   104.40423
_cell_angle_gamma  90.00000
_cell_volume       507.91764
_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 0.91731 0.75000 0.32004 1.00000
  Pr2 Pr 0.41382 0.25000 0.31617 1.00000
  Pr3 Pr 0.58618 0.75000 0.68383 1.00000
  Pr4 Pr 0.08269 0.25000 0.67996 1.00000
  Ni1 Ni 0.14197 0.75000 0.79498 1.00000
  Ni2 Ni 0.73710 0.47972 0.50090 1.00000
  Ni3 Ni 0.73710 0.02028 0.50090 1.00000
  Ni4 Ni 0.26290 0.97972 0.49910 1.00000
  Ni5 Ni 0.85803 0.25000 0.20502 1.00000
  Ni6 Ni 0.26290 0.52028 0.49910 1.00000
  Sn1 Sn 0.96494 0.25000 0.40442 1.00000
  Sn2 Sn 0.92901 0.01216 0.88584 1.00000
  Sn3 Sn 0.03506 0.75000 0.59558 1.00000
  Sn4 Sn 0.46135 0.75000 0.39005 1.00000
  Sn5 Sn 0.07099 0.51216 0.11416 1.00000
  Sn6 Sn 0.45004 0.01133 0.88558 1.00000
  Sn7 Sn 0.45004 0.48867 0.88558 1.00000
  Sn8 Sn 0.07099 0.98784 0.11416 1.00000
  Sn9 Sn 0.92901 0.48784 0.88584 1.00000
  Sn10 Sn 0.54996 0.51133 0.11442 1.00000
  Sn11 Sn 0.53865 0.25000 0.60995 1.00000
  Sn12 Sn 0.54996 0.98867 0.11442 1.00000
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