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Tm3Ni7Ru2

Alexandria ALEX

Alex-ID: agm024504898 · Space group: R-3m (#166)

Basic Information

Formula
Tm3Ni7Ru2
Alex-ID
agm024504898
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.90
ų
Cell a
8.7736
Å
Cell b
8.7736
Å
Cell c
8.7736
Å
α angle
32.86
°
β angle
32.86
°
γ angle
32.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ni7Ru2
Tm
3.00 · 25.0%
Ni
7.00 · 58.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.3726
eV/atom
Corrected total energy
-76.9251
eV
Raw total energy
-76.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4733
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

TmNi3 Ru TmRu2

Computed at

2025-05-17 06:35:41

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: agm024504898).

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 agm024504898
data_agm024504898
_cell_length_a     8.77363
_cell_length_b     8.77363
_cell_length_c     8.77363
_cell_angle_alpha  32.85976
_cell_angle_beta   32.85976
_cell_angle_gamma  32.85976
_cell_volume       176.89804
_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
  Tm2 Tm 0.13863 0.13863 0.13863 1.00000
  Tm3 Tm 0.86137 0.86137 0.86137 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08332 0.58505 0.58505 1.00000
  Ni3 Ni 0.58505 0.58505 0.08332 1.00000
  Ni4 Ni 0.58505 0.08332 0.58505 1.00000
  Ni5 Ni 0.91668 0.41495 0.41495 1.00000
  Ni6 Ni 0.41495 0.91668 0.41495 1.00000
  Ni7 Ni 0.41495 0.41495 0.91668 1.00000
  Ru1 Ru 0.33300 0.33300 0.33300 1.00000
  Ru2 Ru 0.66700 0.66700 0.66700 1.00000
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