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Tm6Zn4Fe3NiSn

Alexandria ALEX

Alex-ID: agm010595751 · Space group: P-6m2 (#187)

Basic Information

Formula
Tm6Zn4Fe3NiSn
Alex-ID
agm010595751
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
304.37
ų
Cell a
9.3658
Å
Cell b
9.3658
Å
Cell c
4.0066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Zn4Fe3NiSn
Tm
6.00 · 40.0%
Zn
4.00 · 26.7%
Fe
3.00 · 20.0%
Ni
1.00 · 6.7%
Sn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.2697
eV/atom
Corrected total energy
-71.1615
eV
Raw total energy
-71.1615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5836
Total magnetisation
5.1737
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Tm2ZnNi2 TmZn TmFe2 TmZn2 Tm5Sn3

Computed at

2024-07-09 09:08:25.367224

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: agm010595751).

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 agm010595751
data_agm010595751
_cell_length_a     9.36584
_cell_length_b     9.36584
_cell_length_c     4.00665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.37239
_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 0.68854 0.84427 0.00000 1.00000
  Tm2 Tm 0.15573 0.84427 0.00000 1.00000
  Tm3 Tm 0.15573 0.31146 0.00000 1.00000
  Tm4 Tm 0.41549 0.20774 0.50000 1.00000
  Tm5 Tm 0.79226 0.20774 0.50000 1.00000
  Tm6 Tm 0.79226 0.58451 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.00000 1.00000
  Zn2 Zn 0.97003 0.48501 0.00000 1.00000
  Zn3 Zn 0.51499 0.48501 0.00000 1.00000
  Zn4 Zn 0.51499 0.02997 0.00000 1.00000
  Fe1 Fe 0.15625 0.57812 0.50000 1.00000
  Fe2 Fe 0.42188 0.57812 0.50000 1.00000
  Fe3 Fe 0.42188 0.84375 0.50000 1.00000
  Ni1 Ni 0.66667 0.33333 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
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