Navigation

HEAS Data Platform · Materials Science Database

SmTiCo11

Alexandria ALEX

Alex-ID: agm005221060 · Space group: Imm2 (#44)

Basic Information

Formula
SmTiCo11
Alex-ID
agm005221060
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
164.18
ų
Cell a
6.3644
Å
Cell b
6.3644
Å
Cell c
6.3644
Å
α angle
136.76
°
β angle
97.95
°
γ angle
97.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTiCo11
Sm
1.00 · 7.7%
Ti
1.00 · 7.7%
Co
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.0997
eV/atom
Corrected total energy
-92.2765
eV
Raw total energy
-92.2765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.6234
Total magnetisation
15.0767
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Sm2TiCo16 Sm2Co17 TiCo3

Computed at

2023-05-06 14:32:33.295901

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: agm005221060).

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 agm005221060
data_agm005221060
_cell_length_a     6.36443
_cell_length_b     6.36443
_cell_length_c     6.36443
_cell_angle_alpha  136.75951
_cell_angle_beta   97.94846
_cell_angle_gamma  97.65646
_cell_volume       164.18129
_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 0.00621 0.00000 0.00621 1.00000
  Ti1 Ti 0.62950 0.00000 0.62950 1.00000
  Co1 Co 0.23056 0.50000 0.73056 1.00000
  Co2 Co 0.77598 0.50000 0.27598 1.00000
  Co3 Co 0.77823 0.27914 0.49909 1.00000
  Co4 Co 0.21995 0.72086 0.49909 1.00000
  Co5 Co 0.49937 0.49527 0.50001 1.00000
  Co6 Co 0.49937 0.99936 0.00409 1.00000
  Co7 Co 0.00474 0.00064 0.50001 1.00000
  Co8 Co 0.00474 0.50473 0.00409 1.00000
  Co9 Co 0.35413 0.00000 0.35413 1.00000
  Co10 Co 0.35742 0.35881 0.99861 1.00000
  Co11 Co 0.63980 0.64119 0.99861 1.00000
Get direct link