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HEAS Data Platform · Materials Science Database

Sm2Ni4P3

Alexandria ALEX

Alex-ID: agm077828210 · Space group: P-4m2 (#115)

Basic Information

Formula
Sm2Ni4P3
Alex-ID
agm077828210
Elements
3
Sites
9
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
140.13
ų
Cell a
3.9451
Å
Cell b
3.9451
Å
Cell c
9.0037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ni4P3
Sm
2.00 · 22.2%
Ni
4.00 · 44.4%
P
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0132
eV/atom
Corrected total energy
-57.9311
eV
Raw total energy
-57.9310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_399_spg71

Decomposition

Sm2Ni4P3

Computed at

2025-01-10 01:40:35

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: agm077828210).

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 agm077828210
data_agm077828210
_cell_length_a     3.94506
_cell_length_b     3.94506
_cell_length_c     9.00368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.12863
_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 0.50000 0.00000 0.25682 1.00000
  Sm2 Sm 0.00000 0.50000 0.74318 1.00000
  Ni1 Ni 0.50000 0.00000 0.60792 1.00000
  Ni2 Ni 0.00000 0.50000 0.39208 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.86234 1.00000
  P2 P 0.00000 0.50000 0.13766 1.00000
  P3 P 0.50000 0.50000 0.50000 1.00000
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