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Tm2(Fe3Si2)3

Alexandria ALEX

Alex-ID: agm005654502 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Tm2(Fe3Si2)3
Alex-ID
agm005654502
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
246.59
ų
Cell a
5.0315
Å
Cell b
5.0315
Å
Cell c
11.2475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2(Fe3Si2)3
Tm
2.00 · 11.8%
Fe
9.00 · 52.9%
Si
6.00 · 35.3%

Energy & Stability

Energy above hull
0.2231
eV/atom
Formation energy
-0.3188
eV/atom
Corrected total energy
-123.0650
eV
Raw total energy
-123.0650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.0255
Total magnetisation
13.4954
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Fe3Si Tm(FeSi)2 FeSi

Computed at

2023-06-18 20:10:22.851465

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: agm005654502).

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 agm005654502
data_agm005654502
_cell_length_a     5.03147
_cell_length_b     5.03147
_cell_length_c     11.24753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       246.59079
_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
  Tm1 Tm 0.00000 0.00000 0.67263 1.00000
  Tm2 Tm 0.00000 0.00000 0.32737 1.00000
  Fe1 Fe 0.50000 0.00000 0.83272 1.00000
  Fe2 Fe 0.00000 0.50000 0.83272 1.00000
  Fe3 Fe 0.50000 0.50000 0.83272 1.00000
  Fe4 Fe 0.50000 0.00000 0.16728 1.00000
  Fe5 Fe 0.00000 0.50000 0.16728 1.00000
  Fe6 Fe 0.50000 0.50000 0.16728 1.00000
  Fe7 Fe 0.50000 0.00000 0.50000 1.00000
  Fe8 Fe 0.00000 0.50000 0.50000 1.00000
  Fe9 Fe 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
  Si3 Si 0.33333 0.66667 0.66566 1.00000
  Si4 Si 0.66667 0.33333 0.66566 1.00000
  Si5 Si 0.66667 0.33333 0.33434 1.00000
  Si6 Si 0.33333 0.66667 0.33434 1.00000
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