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PaNi7Sn2

Alexandria ALEX

Alex-ID: agm003508155 · Space group: Cmmm (#65)

Basic Information

Formula
PaNi7Sn2
Alex-ID
agm003508155
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.27
ų
Cell a
4.1759
Å
Cell b
7.1982
Å
Cell c
7.1982
Å
α angle
124.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNi7Sn2
Pa
1.00 · 10.0%
Ni
7.00 · 70.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4278
eV/atom
Formation energy
0.0859
eV/atom
Corrected total energy
-57.1321
eV
Raw total energy
-57.1321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

PaNi5Sn PaNi5 Ni6Sn5

Computed at

2022-03-13 06:15:03.192912

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: agm003508155).

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 agm003508155
data_agm003508155
_cell_length_a     4.17594
_cell_length_b     7.19819
_cell_length_c     7.19822
_cell_angle_alpha  124.52409
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.26680
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.81285 0.18715 1.00000
  Ni2 Ni 0.00000 0.18715 0.81285 1.00000
  Ni3 Ni 0.50000 0.07731 0.27896 1.00000
  Ni4 Ni 0.50000 0.92269 0.72104 1.00000
  Ni5 Ni 0.50000 0.27896 0.07731 1.00000
  Ni6 Ni 0.50000 0.72104 0.92269 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.70077 0.29923 1.00000
  Sn2 Sn 0.50000 0.29923 0.70077 1.00000
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