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Tm4Al2Sn

Alexandria ALEX

Alex-ID: agm003447133 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm4Al2Sn
Alex-ID
agm003447133
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
356.14
ų
Cell a
5.4558
Å
Cell b
6.3961
Å
Cell c
10.8086
Å
α angle
90.00
°
β angle
109.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Al2Sn
Tm
8.00 · 57.1%
Al
4.00 · 28.6%
Sn
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-0.3254
eV/atom
Corrected total energy
-63.3149
eV
Raw total energy
-63.3149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
10.5364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Tm2Al TmAl Tm5Sn3

Computed at

2022-02-16 00:27:39.926057

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: agm003447133).

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 agm003447133
data_agm003447133
_cell_length_a     5.45580
_cell_length_b     6.39608
_cell_length_c     10.80861
_cell_angle_alpha  90.00000
_cell_angle_beta   109.22524
_cell_angle_gamma  90.00000
_cell_volume       356.14001
_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 0.59080 0.50509 0.26372 1.00000
  Tm2 Tm 0.00276 0.75000 0.87156 1.00000
  Tm3 Tm 0.99724 0.25000 0.12844 1.00000
  Tm4 Tm 0.59080 0.99491 0.26372 1.00000
  Tm5 Tm 0.79241 0.25000 0.55037 1.00000
  Tm6 Tm 0.40920 0.00509 0.73628 1.00000
  Tm7 Tm 0.40920 0.49491 0.73628 1.00000
  Tm8 Tm 0.20759 0.75000 0.44963 1.00000
  Al1 Al 0.56910 0.75000 0.99312 1.00000
  Al2 Al 0.43090 0.25000 0.00688 1.00000
  Al3 Al 0.21409 0.25000 0.43252 1.00000
  Al4 Al 0.78591 0.75000 0.56748 1.00000
  Sn1 Sn 0.05304 0.75000 0.16461 1.00000
  Sn2 Sn 0.94696 0.25000 0.83539 1.00000
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