Navigation

HEAS Data Platform · Materials Science Database

Sm3Ti2Ni7

Alexandria ALEX

Alex-ID: agm024652943 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Ti2Ni7
Alex-ID
agm024652943
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.90
ų
Cell a
8.6848
Å
Cell b
8.6848
Å
Cell c
8.6848
Å
α angle
35.05
°
β angle
35.05
°
γ angle
35.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ti2Ni7
Sm
3.00 · 25.0%
Ti
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.3379
eV/atom
Corrected total energy
-74.5026
eV
Raw total energy
-74.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

TiNi TiNi3 SmNi

Computed at

2025-05-17 15:52:08

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: agm024652943).

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 agm024652943
data_agm024652943
_cell_length_a     8.68477
_cell_length_b     8.68477
_cell_length_c     8.68477
_cell_angle_alpha  35.04785
_cell_angle_beta   35.04785
_cell_angle_gamma  35.04785
_cell_volume       192.89544
_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 0.00000 0.00000 1.00000
  Sm2 Sm 0.13944 0.13944 0.13944 1.00000
  Sm3 Sm 0.86056 0.86056 0.86056 1.00000
  Ti1 Ti 0.33165 0.33165 0.33165 1.00000
  Ti2 Ti 0.66835 0.66835 0.66835 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08781 0.57979 0.57979 1.00000
  Ni3 Ni 0.57979 0.57979 0.08781 1.00000
  Ni4 Ni 0.57979 0.08781 0.57979 1.00000
  Ni5 Ni 0.91219 0.42021 0.42021 1.00000
  Ni6 Ni 0.42021 0.91219 0.42021 1.00000
  Ni7 Ni 0.42021 0.42021 0.91219 1.00000
Get direct link