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HEAS Data Platform · Materials Science Database

Tm3Ni8Sn

Alexandria ALEX

Alex-ID: agm003585563 · Space group: R3m (#160)

Basic Information

Formula
Tm3Ni8Sn
Alex-ID
agm003585563
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
176.66
ų
Cell a
4.9976
Å
Cell b
4.9976
Å
Cell c
8.6622
Å
α angle
73.23
°
β angle
73.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ni8Sn
Tm
3.00 · 25.0%
Ni
8.00 · 66.7%
Sn
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.4566
eV/atom
Corrected total energy
-69.1675
eV
Raw total energy
-69.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Tm2Ni7 TmNiSn

Computed at

2022-04-03 15:33:18.539442

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: agm003585563).

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 agm003585563
data_agm003585563
_cell_length_a     4.99758
_cell_length_b     4.99758
_cell_length_c     8.66218
_cell_angle_alpha  73.23354
_cell_angle_beta   73.23354
_cell_angle_gamma  60.00000
_cell_volume       176.66029
_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 0.37597 0.37597 0.87210 1.00000
  Tm2 Tm 0.99594 0.99594 0.01217 1.00000
  Tm3 Tm 0.50315 0.50315 0.49056 1.00000
  Ni1 Ni 0.93916 0.43759 0.18566 1.00000
  Ni2 Ni 0.43690 0.93780 0.68749 1.00000
  Ni3 Ni 0.43759 0.43759 0.18566 1.00000
  Ni4 Ni 0.93780 0.93780 0.68749 1.00000
  Ni5 Ni 0.18808 0.18808 0.43576 1.00000
  Ni6 Ni 0.68835 0.68835 0.93496 1.00000
  Ni7 Ni 0.43759 0.93916 0.18566 1.00000
  Ni8 Ni 0.93780 0.43690 0.68749 1.00000
  Sn1 Sn 0.87166 0.87166 0.38501 1.00000
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