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HEAS Data Platform · Materials Science Database

Tm3Ni7Sn4

Alexandria ALEX

Alex-ID: agm008416635 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Ni7Sn4
Alex-ID
agm008416635
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.91
ų
Cell a
7.7137
Å
Cell b
7.7137
Å
Cell c
9.5677
Å
α angle
56.05
°
β angle
123.95
°
γ angle
148.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ni7Sn4
Tm
3.00 · 21.4%
Ni
7.00 · 50.0%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.4873
eV/atom
Corrected total energy
-76.7353
eV
Raw total energy
-76.7353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ni3Sn2 TmNiSn TmNi5Sn

Computed at

2025-02-27 13:05:16

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: agm008416635).

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 agm008416635
data_agm008416635
_cell_length_a     7.71372
_cell_length_b     7.71372
_cell_length_c     9.56773
_cell_angle_alpha  56.04612
_cell_angle_beta   123.95388
_cell_angle_gamma  148.55131
_cell_volume       241.90703
_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 0.67339 0.32661 0.17553 1.00000
  Tm2 Tm 0.32661 0.67339 0.82447 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.67111 0.32889 0.77836 1.00000
  Ni2 Ni 0.49450 0.50550 0.19158 1.00000
  Ni3 Ni 0.10800 0.89200 0.32088 1.00000
  Ni4 Ni 0.32889 0.67111 0.22164 1.00000
  Ni5 Ni 0.89200 0.10800 0.67912 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.50550 0.49450 0.80842 1.00000
  Sn1 Sn 0.32892 0.67108 0.48513 1.00000
  Sn2 Sn 0.67108 0.32892 0.51487 1.00000
  Sn3 Sn 0.13294 0.86706 0.90006 1.00000
  Sn4 Sn 0.86706 0.13294 0.09994 1.00000
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