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Tm4NiRu3

Alexandria ALEX

Alex-ID: agm032245693 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm4NiRu3
Alex-ID
agm032245693
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.30
ų
Cell a
8.1907
Å
Cell b
8.1907
Å
Cell c
8.1907
Å
α angle
33.65
°
β angle
33.65
°
γ angle
33.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4NiRu3
Tm
4.00 · 50.0%
Ni
1.00 · 12.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.4607
eV/atom
Corrected total energy
-55.1829
eV
Raw total energy
-55.1829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
3.9250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

Tm4NiRu3

Computed at

2024-09-30 15:48:48.822382

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: agm032245693).

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 agm032245693
data_agm032245693
_cell_length_a     8.19074
_cell_length_b     8.19074
_cell_length_c     8.19074
_cell_angle_alpha  33.64906
_cell_angle_beta   33.64906
_cell_angle_gamma  33.64906
_cell_volume       150.30062
_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 0.37533 0.37533 0.37533 1.00000
  Tm2 Tm 0.87426 0.87426 0.87426 1.00000
  Tm3 Tm 0.12574 0.12574 0.12574 1.00000
  Tm4 Tm 0.62467 0.62467 0.62467 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.74869 0.74869 0.74869 1.00000
  Ru2 Ru 0.25131 0.25131 0.25131 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
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