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SmTa2Fe3

Alexandria ALEX

Alex-ID: agm071626005 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
SmTa2Fe3
Alex-ID
agm071626005
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
101.14
ų
Cell a
5.5094
Å
Cell b
5.5094
Å
Cell c
3.8474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTa2Fe3
Sm
1.00 · 16.7%
Ta
2.00 · 33.3%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2133
eV/atom
Formation energy
0.0378
eV/atom
Corrected total energy
-53.5902
eV
Raw total energy
-53.5901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7651
Total magnetisation
0.4777
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Ta6Fe7 Sm TaFe2

Computed at

2024-09-13 13:57:04.478619

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: agm071626005).

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 agm071626005
data_agm071626005
_cell_length_a     5.50945
_cell_length_b     5.50945
_cell_length_c     3.84744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       101.13892
_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
  Ta1 Ta 0.66667 0.33333 0.00000 1.00000
  Ta2 Ta 0.33333 0.66667 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
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