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PrCu(Ni2Sn)2

Alexandria ALEX

Alex-ID: agm004796751 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrCu(Ni2Sn)2
Alex-ID
agm004796751
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.75
ų
Cell a
4.2469
Å
Cell b
4.2469
Å
Cell c
8.9068
Å
α angle
76.21
°
β angle
76.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCu(Ni2Sn)2
Pr
1.00 · 12.5%
Cu
1.00 · 12.5%
Ni
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-0.2567
eV/atom
Corrected total energy
-42.1387
eV
Raw total energy
-42.1387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Pr(Ni2Sn)2 Cu

Computed at

2023-01-27 12:35:50.247248

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: agm004796751).

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 agm004796751
data_agm004796751
_cell_length_a     4.24686
_cell_length_b     4.24686
_cell_length_c     8.90684
_cell_angle_alpha  76.20760
_cell_angle_beta   76.20760
_cell_angle_gamma  60.00000
_cell_volume       133.74502
_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
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.40528 0.40528 0.78416 1.00000
  Ni2 Ni 0.86555 0.86555 0.40335 1.00000
  Ni3 Ni 0.13445 0.13445 0.59665 1.00000
  Ni4 Ni 0.59472 0.59472 0.21584 1.00000
  Sn1 Sn 0.76234 0.76234 0.71297 1.00000
  Sn2 Sn 0.23766 0.23766 0.28703 1.00000
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