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HEAS Data Platform · Materials Science Database

Sm3Ni6P5

Alexandria ALEX

Alex-ID: agm005708655 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sm3Ni6P5
Alex-ID
agm005708655
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
423.92
ų
Cell a
3.8194
Å
Cell b
9.5108
Å
Cell c
11.6700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ni6P5
Sm
6.00 · 21.4%
Ni
12.00 · 42.9%
P
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.9693
eV/atom
Corrected total energy
-178.9863
eV
Raw total energy
-178.9863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
18.9901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

Sm2Ni4P3 Sm(NiP)2

Computed at

2023-06-30 12:59:43.927691

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: agm005708655).

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 agm005708655
data_agm005708655
_cell_length_a     3.81941
_cell_length_b     9.51084
_cell_length_c     11.66996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.92057
_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 0.25171 0.65909 1.00000
  Sm2 Sm 0.50000 0.74829 0.15909 1.00000
  Sm3 Sm 0.50000 0.74829 0.84091 1.00000
  Sm4 Sm 0.00000 0.25112 0.00000 1.00000
  Sm5 Sm 0.50000 0.74888 0.50000 1.00000
  Sm6 Sm 0.00000 0.25171 0.34091 1.00000
  Ni1 Ni 0.00000 0.00752 0.82856 1.00000
  Ni2 Ni 0.50000 0.99248 0.67144 1.00000
  Ni3 Ni 0.50000 0.39001 0.81412 1.00000
  Ni4 Ni 0.50000 0.50781 0.00000 1.00000
  Ni5 Ni 0.00000 0.49219 0.50000 1.00000
  Ni6 Ni 0.00000 0.60999 0.68588 1.00000
  Ni7 Ni 0.00000 0.60999 0.31412 1.00000
  Ni8 Ni 0.50000 0.01255 0.00000 1.00000
  Ni9 Ni 0.00000 0.00752 0.17144 1.00000
  Ni10 Ni 0.50000 0.39001 0.18588 1.00000
  Ni11 Ni 0.00000 0.98745 0.50000 1.00000
  Ni12 Ni 0.50000 0.99248 0.32856 1.00000
  P1 P 0.00000 0.51122 0.86916 1.00000
  P2 P 0.00000 0.85678 0.67086 1.00000
  P3 P 0.00000 0.88621 0.00000 1.00000
  P4 P 0.50000 0.48878 0.63084 1.00000
  P5 P 0.50000 0.11379 0.50000 1.00000
  P6 P 0.00000 0.51122 0.13084 1.00000
  P7 P 0.50000 0.48878 0.36916 1.00000
  P8 P 0.00000 0.85678 0.32914 1.00000
  P9 P 0.50000 0.14322 0.82914 1.00000
  P10 P 0.50000 0.14322 0.17086 1.00000
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