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HEAS Data Platform · Materials Science Database

SmTiFe5Co6

Alexandria ALEX

Alex-ID: agm005255928 · Space group: Imm2 (#44)

Basic Information

Formula
SmTiFe5Co6
Alex-ID
agm005255928
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
167.84
ų
Cell a
6.4246
Å
Cell b
6.4246
Å
Cell c
6.4246
Å
α angle
137.17
°
β angle
98.10
°
γ angle
97.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTiFe5Co6
Sm
1.00 · 7.7%
Ti
1.00 · 7.7%
Fe
5.00 · 38.5%
Co
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.0980
eV/atom
Corrected total energy
-98.9488
eV
Raw total energy
-98.9488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
14.3649
Total magnetisation
18.1736
μB

Additional Information

Prototype ID

ABC5D6_29_spg44

Decomposition

Fe5Co3 TiCo3 SmCo TiFe2

Computed at

2023-05-06 14:39:15.537365

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: agm005255928).

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 agm005255928
data_agm005255928
_cell_length_a     6.42464
_cell_length_b     6.42464
_cell_length_c     6.42464
_cell_angle_alpha  137.16523
_cell_angle_beta   98.09706
_cell_angle_gamma  97.22881
_cell_volume       167.83809
_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 0.99723 0.00000 0.99723 1.00000
  Ti1 Ti 0.37544 0.00000 0.37544 1.00000
  Fe1 Fe 0.99734 0.49940 0.99654 1.00000
  Fe2 Fe 0.99734 0.00080 0.49793 1.00000
  Fe3 Fe 0.49714 0.50060 0.49793 1.00000
  Fe4 Fe 0.49714 0.99920 0.99654 1.00000
  Fe5 Fe 0.76787 0.50000 0.26787 1.00000
  Co1 Co 0.22366 0.72598 0.49767 1.00000
  Co2 Co 0.77169 0.27402 0.49767 1.00000
  Co3 Co 0.22515 0.50000 0.72515 1.00000
  Co4 Co 0.64102 0.64114 0.99988 1.00000
  Co5 Co 0.35874 0.35886 0.99988 1.00000
  Co6 Co 0.65025 0.00000 0.65025 1.00000
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