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Pm(Ni2Sn)2

Alexandria ALEX

Alex-ID: agm078534640 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm(Ni2Sn)2
Alex-ID
agm078534640
Elements
3
Sites
14
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
235.00
ų
Cell a
6.7346
Å
Cell b
6.7346
Å
Cell c
6.7346
Å
α angle
110.26
°
β angle
110.26
°
γ angle
107.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Ni2Sn)2
Pm
2.00 · 14.3%
Ni
8.00 · 57.1%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4119
eV/atom
Corrected total energy
-77.5500
eV
Raw total energy
-77.5500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_116_spg140

Decomposition

Pm(Ni2Sn)2

Computed at

2025-01-09 18:34:19

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: agm078534640).

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 agm078534640
data_agm078534640
_cell_length_a     6.73459
_cell_length_b     6.73459
_cell_length_c     6.73459
_cell_angle_alpha  110.25508
_cell_angle_beta   110.25508
_cell_angle_gamma  107.91463
_cell_volume       235.00207
_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
  Pm1 Pm 0.25000 0.25000 0.00000 1.00000
  Pm2 Pm 0.75000 0.75000 0.00000 1.00000
  Ni1 Ni 0.69662 0.47356 0.50000 1.00000
  Ni2 Ni 0.30338 0.52644 0.50000 1.00000
  Ni3 Ni 0.47356 0.97356 0.77693 1.00000
  Ni4 Ni 0.52644 0.02644 0.22307 1.00000
  Ni5 Ni 0.97356 0.19662 0.50000 1.00000
  Ni6 Ni 0.02644 0.80338 0.50000 1.00000
  Ni7 Ni 0.19662 0.69662 0.22307 1.00000
  Ni8 Ni 0.80338 0.30338 0.77693 1.00000
  Sn1 Sn 0.34014 0.15986 0.50000 1.00000
  Sn2 Sn 0.65986 0.84014 0.50000 1.00000
  Sn3 Sn 0.15986 0.65986 0.81971 1.00000
  Sn4 Sn 0.84014 0.34014 0.18029 1.00000
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