Navigation

HEAS Data Platform · Materials Science Database

Tm7Al5Sn

Alexandria ALEX

Alex-ID: agm003679477 · Space group: Imm2 (#44)

Basic Information

Formula
Tm7Al5Sn
Alex-ID
agm003679477
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
317.91
ų
Cell a
6.0306
Å
Cell b
7.8633
Å
Cell c
7.8633
Å
α angle
80.05
°
β angle
67.45
°
γ angle
67.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7Al5Sn
Tm
7.00 · 53.8%
Al
5.00 · 38.5%
Sn
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
-0.2569
eV/atom
Corrected total energy
-57.3708
eV
Raw total energy
-57.3708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
10.9205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Tm2Al TmAl Tm5Sn3

Computed at

2022-04-10 05:47:32.103195

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: agm003679477).

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 agm003679477
data_agm003679477
_cell_length_a     6.03057
_cell_length_b     7.86333
_cell_length_c     7.86333
_cell_angle_alpha  80.05364
_cell_angle_beta   67.45172
_cell_angle_gamma  67.45172
_cell_volume       317.90790
_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 0.60302 0.39698 0.39698 1.00000
  Tm2 Tm 0.22917 0.77083 0.77083 1.00000
  Tm3 Tm 0.02094 0.29622 0.66191 1.00000
  Tm4 Tm 0.02094 0.66191 0.29622 1.00000
  Tm5 Tm 0.27756 0.22244 0.22244 1.00000
  Tm6 Tm 0.53162 0.80190 0.13486 1.00000
  Tm7 Tm 0.53162 0.13486 0.80190 1.00000
  Al1 Al 0.53735 0.98254 0.47758 1.00000
  Al2 Al 0.00252 0.98254 0.47758 1.00000
  Al3 Al 0.53735 0.47758 0.98254 1.00000
  Al4 Al 0.00252 0.47758 0.98254 1.00000
  Al5 Al 0.78281 0.71719 0.71719 1.00000
  Sn1 Sn 0.92258 0.07742 0.07742 1.00000
Get direct link