Navigation

HEAS Data Platform · Materials Science Database

Tm5FeSn2

Alexandria ALEX

Alex-ID: agm003473408 · Space group: Cmcm (#63)

Basic Information

Formula
Tm5FeSn2
Alex-ID
agm003473408
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
519.65
ų
Cell a
5.3620
Å
Cell b
8.5143
Å
Cell c
11.9925
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5FeSn2
Tm
10.00 · 62.5%
Fe
2.00 · 12.5%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4930
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-77.6910
eV
Raw total energy
-77.6910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
11.3092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_415_spg63

Decomposition

Tm6Fe2Sn TmFe2 Tm5Sn3

Computed at

2022-05-02 18:42:46.167170

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: agm003473408).

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 agm003473408
data_agm003473408
_cell_length_a     5.36199
_cell_length_b     8.51431
_cell_length_c     11.99254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.35362
_cell_volume       519.65177
_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 0.92972 0.85945 0.89164 1.00000
  Tm2 Tm 0.92972 0.85945 0.60836 1.00000
  Tm3 Tm 0.28762 0.57524 0.42323 1.00000
  Tm4 Tm 0.28762 0.57524 0.07677 1.00000
  Tm5 Tm 0.69825 0.39650 0.25000 1.00000
  Tm6 Tm 0.30175 0.60350 0.75000 1.00000
  Tm7 Tm 0.71238 0.42476 0.57677 1.00000
  Tm8 Tm 0.71238 0.42476 0.92323 1.00000
  Tm9 Tm 0.07028 0.14055 0.10836 1.00000
  Tm10 Tm 0.07028 0.14055 0.39164 1.00000
  Fe1 Fe 0.81800 0.63600 0.75000 1.00000
  Fe2 Fe 0.18200 0.36400 0.25000 1.00000
  Sn1 Sn 0.87444 0.74888 0.37298 1.00000
  Sn2 Sn 0.87444 0.74888 0.12702 1.00000
  Sn3 Sn 0.12556 0.25112 0.62702 1.00000
  Sn4 Sn 0.12556 0.25112 0.87298 1.00000
Get direct link