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TmCu(Ni2Sn)2

Alexandria ALEX

Alex-ID: agm004796752 · Space group: R-3m (#166)

Basic Information

Formula
TmCu(Ni2Sn)2
Alex-ID
agm004796752
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.91
ų
Cell a
4.3680
Å
Cell b
4.3680
Å
Cell c
7.7972
Å
α angle
73.73
°
β angle
73.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCu(Ni2Sn)2
Tm
1.00 · 12.5%
Cu
1.00 · 12.5%
Ni
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.2741
eV/atom
Corrected total energy
-41.9658
eV
Raw total energy
-41.9658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0637
eV
DOS at Fermi level
4.2929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

TmNi5Sn Ni3Sn2 TmNiSn Cu

Computed at

2023-01-27 12:30:35.049782

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: agm004796752).

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 agm004796752
data_agm004796752
_cell_length_a     4.36800
_cell_length_b     4.36800
_cell_length_c     7.79720
_cell_angle_alpha  73.73379
_cell_angle_beta   73.73379
_cell_angle_gamma  60.00000
_cell_volume       121.91054
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.38973 0.38973 0.83082 1.00000
  Ni2 Ni 0.87291 0.87291 0.38126 1.00000
  Ni3 Ni 0.12709 0.12709 0.61874 1.00000
  Ni4 Ni 0.61027 0.61027 0.16918 1.00000
  Sn1 Sn 0.75411 0.75411 0.73768 1.00000
  Sn2 Sn 0.24589 0.24589 0.26232 1.00000
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