Sm14(Fe2Pt)3

Alexandria ALEX

Alex-ID: agm008436701 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula

Sm14(Fe2Pt)3

Alex-ID

agm008436701

Elements

Sites

Space group

P3m1 (#156)

Crystal system

trigonal

Volume

563.66

Å³

Cell a

9.7342

Cell b

9.7342

Cell c

6.8689

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm14(Fe2Pt)3

14.00 · 60.9%

6.00 · 26.1%

3.00 · 13.0%

Energy & Stability

Energy above hull

0.2367

eV/atom

Formation energy

-0.0961

eV/atom

Corrected total energy

-137.3799

Raw total energy

-137.3799

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

30.3281

Total magnetisation

4.8869

μB

Additional Information

Prototype ID

A3B6C14_6_spg1

Decomposition

Sm3Pt Sm Fe

Computed at

2024-07-09 11:13:31.358775

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: agm008436701).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008436701
data_agm008436701
_cell_length_a     9.73418
_cell_length_b     9.73418
_cell_length_c     6.86889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       563.65864
_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 0.72617 0.86308 0.03136 1.00000
  Sm2 Sm 0.13692 0.86308 0.03136 1.00000
  Sm3 Sm 0.13692 0.27383 0.03136 1.00000
  Sm4 Sm 0.61816 0.80908 0.52142 1.00000
  Sm5 Sm 0.19092 0.80908 0.52142 1.00000
  Sm6 Sm 0.19092 0.38184 0.52142 1.00000
  Sm7 Sm 0.00000 0.00000 0.38541 1.00000
  Sm8 Sm 0.33333 0.66667 0.87589 1.00000
  Sm9 Sm 0.80057 0.60115 0.74575 1.00000
  Sm10 Sm 0.39885 0.19943 0.74575 1.00000
  Sm11 Sm 0.80057 0.19943 0.74575 1.00000
  Sm12 Sm 0.53117 0.06233 0.21355 1.00000
  Sm13 Sm 0.93767 0.46883 0.21355 1.00000
  Sm14 Sm 0.53117 0.46883 0.21355 1.00000
  Fe1 Fe 0.84190 0.68381 0.28591 1.00000
  Fe2 Fe 0.31619 0.15810 0.28591 1.00000
  Fe3 Fe 0.84190 0.15810 0.28591 1.00000
  Fe4 Fe 0.48969 0.97939 0.71643 1.00000
  Fe5 Fe 0.02061 0.51031 0.71643 1.00000
  Fe6 Fe 0.48969 0.51031 0.71643 1.00000
  Pt1 Pt 0.00000 0.00000 0.78286 1.00000
  Pt2 Pt 0.33333 0.66667 0.27814 1.00000
  Pt3 Pt 0.66667 0.33333 0.47736 1.00000

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