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SmPaNi2

Alexandria ALEX

Alex-ID: agm005686880 · Space group: Cmcm (#63)

Basic Information

Formula
SmPaNi2
Alex-ID
agm005686880
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
153.86
ų
Cell a
4.2861
Å
Cell b
6.2749
Å
Cell c
6.8041
Å
α angle
122.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPaNi2
Sm
2.00 · 25.0%
Pa
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.2978
eV/atom
Corrected total energy
-53.9624
eV
Raw total energy
-53.9624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
8.7092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8898_spg63

Decomposition

PaNi SmNi

Computed at

2023-07-13 00:57:16.549237

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: agm005686880).

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 agm005686880
data_agm005686880
_cell_length_a     4.28609
_cell_length_b     6.27493
_cell_length_c     6.80413
_cell_angle_alpha  122.77495
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.86408
_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 0.25000 0.22859 0.11519 1.00000
  Sm2 Sm 0.75000 0.77141 0.88481 1.00000
  Pa1 Pa 0.75000 0.80620 0.40232 1.00000
  Pa2 Pa 0.25000 0.19380 0.59768 1.00000
  Ni1 Ni 0.25000 0.66809 0.10981 1.00000
  Ni2 Ni 0.75000 0.33191 0.89019 1.00000
  Ni3 Ni 0.75000 0.33170 0.44239 1.00000
  Ni4 Ni 0.25000 0.66830 0.55761 1.00000
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