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HEAS Data Platform · Materials Science Database

SmPa2Ni5

Alexandria ALEX

Alex-ID: agm047018256 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
SmPa2Ni5
Alex-ID
agm047018256
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
284.84
ų
Cell a
3.9378
Å
Cell b
7.0276
Å
Cell c
10.2930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPa2Ni5
Sm
2.00 · 12.5%
Pa
4.00 · 25.0%
Ni
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.3869
eV/atom
Corrected total energy
-111.4702
eV
Raw total energy
-111.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9139
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C5_227_spg55

Decomposition

PaNi2 SmNi

Computed at

2025-03-12 02:18:54

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: agm047018256).

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 agm047018256
data_agm047018256
_cell_length_a     3.93779
_cell_length_b     7.02762
_cell_length_c     10.29301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.84160
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.87125 0.30916 1.00000
  Pa2 Pa 0.50000 0.12875 0.69084 1.00000
  Pa3 Pa 0.50000 0.62875 0.80916 1.00000
  Pa4 Pa 0.50000 0.37125 0.19084 1.00000
  Ni1 Ni 0.50000 0.70468 0.07037 1.00000
  Ni2 Ni 0.50000 0.29532 0.92963 1.00000
  Ni3 Ni 0.50000 0.20468 0.42963 1.00000
  Ni4 Ni 0.50000 0.79532 0.57037 1.00000
  Ni5 Ni 0.00000 0.35554 0.78193 1.00000
  Ni6 Ni 0.00000 0.64446 0.21807 1.00000
  Ni7 Ni 0.00000 0.85554 0.71807 1.00000
  Ni8 Ni 0.00000 0.14446 0.28193 1.00000
  Ni9 Ni 0.00000 0.00000 0.50000 1.00000
  Ni10 Ni 0.00000 0.50000 0.00000 1.00000
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